BhP_4Ph_4Ph

JOB |

Atomic coordinates [Å]

55
BhP_4Ph_4Ph_Par
C	-3.022943	-0.788313	1.437114
C	-1.870407	-0.064588	1.699226
C	-1.297007	0.729740	0.711731
C	-1.899880	0.791319	-0.540518
C	-3.054098	0.067119	-0.799996
C	-3.634530	-0.735912	0.182971
H	-3.468723	-1.385510	2.223179
H	-1.413833	-0.120184	2.682104
H	-1.469911	1.394685	-1.333520
H	-3.500064	0.107995	-1.786383
C	-0.005265	1.451010	1.024474
C	0.837252	3.065968	-0.690760
C	-0.925720	3.693325	0.708901
C	0.782935	4.282074	-1.343687
H	1.544631	2.289615	-0.944345
C	-1.019354	4.922220	0.101099
H	-1.578174	3.380474	1.513167
C	-0.152087	5.224604	-0.945036
H	1.473739	4.476127	-2.152758
H	-1.763740	5.628439	0.442570
H	-0.208174	6.185717	-1.441355
C	1.256461	0.676389	0.727584
C	2.425893	1.003755	1.412806
C	1.292903	-0.338325	-0.223474
C	3.611296	0.341834	1.141169
H	2.411983	1.787186	2.164832
C	2.481818	-1.002131	-0.491639
H	0.387994	-0.631226	-0.741471
C	3.659837	-0.672604	0.180560
H	4.514357	0.619272	1.671004
H	2.489378	-1.809430	-1.213756
N	-0.004875	2.794127	0.314456
H	0.002204	1.718768	2.082522
C	-4.869033	-1.510781	-0.096483
C	-5.901501	-0.953537	-0.851071
C	-5.014518	-2.809682	0.391083
C	-7.055772	-1.678688	-1.110941
H	-5.812417	0.063009	-1.217484
C	-6.166891	-3.536480	0.127622
H	-4.211354	-3.264222	0.960022
C	-7.190771	-2.972417	-0.623090
H	-7.854330	-1.230426	-1.690125
H	-6.262941	-4.547857	0.504274
H	-8.091200	-3.539267	-0.827133
C	4.927660	-1.387982	-0.107051
C	5.800070	-1.727777	0.927196
C	5.265133	-1.733189	-1.415962
C	6.983851	-2.399894	0.658164
H	5.539873	-1.489046	1.952146
C	6.451418	-2.400556	-1.685567
H	4.606333	-1.459096	-2.232276
C	7.313151	-2.736387	-0.648868
H	7.647327	-2.667678	1.471810
H	6.705847	-2.654931	-2.707604
H	8.238094	-3.259941	-0.858831

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396302
C1	H7	1.083172
C1	C2	1.385936
C2	H8	1.085173
C2	C3	1.391004
C3	C11	1.512163
C3	C4	1.391178
C4	H9	1.085254
C4	C5	1.387088
C5	H10	1.083289
C5	C6	1.395702
C6	C34	1.484087
C11	N32	1.519240
C11	H33	1.091428
C11	C22	1.510011
C12	N32	1.339229
C12	C14	1.381368
C12	H15	1.080470
C13	C16	1.374181
C13	H17	1.081858
C13	N32	1.346142
C14	H19	1.081417
C14	C18	1.386200
C16	H20	1.081415
C16	C18	1.392116
C18	H21	1.083151
C22	C23	1.394370
C22	C24	1.391217
C23	C25	1.384596
C23	H26	1.086048
C24	H28	1.083038
C24	C27	1.387829
C25	C29	1.397931
C25	H30	1.083151
C27	C29	1.395768
C27	H31	1.083163
C29	C45	1.483867
C34	C35	1.394960
C34	C36	1.395002
C35	C37	1.387702
C35	H38	1.084233
C36	C39	1.387664
C36	H40	1.084145
C37	C41	1.389229
C37	H42	1.083553
C39	H43	1.083502
C39	C41	1.389268
C41	H44	1.083386
C45	C46	1.395072
C45	C47	1.395100
C46	C48	1.387608
C46	H49	1.084074
C47	C50	1.387565
C47	H51	1.084211
C48	C52	1.389244
C48	H53	1.083480
C50	C52	1.389284
C50	H54	1.083513
C52	H55	1.083380

Total SCF energy

	Value	Units
Total Energy	-1213.06566403222018	Eh
Nuclear Repulsion	2620.62857646834937	Eh
Electronic Energy	-3833.69424229030483	Eh
One Electron Energy	-6823.01282019020346	Eh
Two Electron Energy	2989.31857789989863	Eh
Potential Energy	-2420.77238206265702	Eh
Kinetic Energy	1207.70671803043706	Eh
Virial Ratio	2.00443729087681

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.067305791	0.091748831	0.024443040
y	-0.383487447	4.634293985	4.250806538
z	-1.454170886	1.316534730	-0.137636156
μ [Debye]			10.810532365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1213.06566403	Eh
Dispersion correction	-0.14872785	Eh
Final Single Point Energy	-1213.21441136	Eh
Nuclear Repulsion	2620.62857647	Eh

JOB |

Atomic coordinates [Å]

55
BhP_4Ph_4Ph_Par
C	-3.022943	-0.788313	1.437114
C	-1.870407	-0.064588	1.699226
C	-1.297007	0.729740	0.711731
C	-1.899880	0.791319	-0.540518
C	-3.054098	0.067119	-0.799996
C	-3.634530	-0.735912	0.182971
H	-3.468723	-1.385510	2.223179
H	-1.413833	-0.120184	2.682104
H	-1.469911	1.394685	-1.333520
H	-3.500064	0.107995	-1.786383
C	-0.005265	1.451010	1.024474
C	0.837252	3.065968	-0.690760
C	-0.925720	3.693325	0.708901
C	0.782935	4.282074	-1.343687
H	1.544631	2.289615	-0.944345
C	-1.019354	4.922220	0.101099
H	-1.578174	3.380474	1.513167
C	-0.152087	5.224604	-0.945036
H	1.473739	4.476127	-2.152758
H	-1.763740	5.628439	0.442570
H	-0.208174	6.185717	-1.441355
C	1.256461	0.676389	0.727584
C	2.425893	1.003755	1.412806
C	1.292903	-0.338325	-0.223474
C	3.611296	0.341834	1.141169
H	2.411983	1.787186	2.164832
C	2.481818	-1.002131	-0.491639
H	0.387994	-0.631226	-0.741471
C	3.659837	-0.672604	0.180560
H	4.514357	0.619272	1.671004
H	2.489378	-1.809430	-1.213756
N	-0.004875	2.794127	0.314456
H	0.002204	1.718768	2.082522
C	-4.869033	-1.510781	-0.096483
C	-5.901501	-0.953537	-0.851071
C	-5.014518	-2.809682	0.391083
C	-7.055772	-1.678688	-1.110941
H	-5.812417	0.063009	-1.217484
C	-6.166891	-3.536480	0.127622
H	-4.211354	-3.264222	0.960022
C	-7.190771	-2.972417	-0.623090
H	-7.854330	-1.230426	-1.690125
H	-6.262941	-4.547857	0.504274
H	-8.091200	-3.539267	-0.827133
C	4.927660	-1.387982	-0.107051
C	5.800070	-1.727777	0.927196
C	5.265133	-1.733189	-1.415962
C	6.983851	-2.399894	0.658164
H	5.539873	-1.489046	1.952146
C	6.451418	-2.400556	-1.685567
H	4.606333	-1.459096	-2.232276
C	7.313151	-2.736387	-0.648868
H	7.647327	-2.667678	1.471810
H	6.705847	-2.654931	-2.707604
H	8.238094	-3.259941	-0.858831

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396302
C1	H7	1.083172
C1	C2	1.385936
C2	H8	1.085173
C2	C3	1.391004
C3	C11	1.512163
C3	C4	1.391178
C4	H9	1.085254
C4	C5	1.387088
C5	H10	1.083289
C5	C6	1.395702
C6	C34	1.484087
C11	N32	1.519240
C11	H33	1.091428
C11	C22	1.510011
C12	N32	1.339229
C12	C14	1.381368
C12	H15	1.080470
C13	C16	1.374181
C13	H17	1.081858
C13	N32	1.346142
C14	H19	1.081417
C14	C18	1.386200
C16	H20	1.081415
C16	C18	1.392116
C18	H21	1.083151
C22	C23	1.394370
C22	C24	1.391217
C23	C25	1.384596
C23	H26	1.086048
C24	H28	1.083038
C24	C27	1.387829
C25	C29	1.397931
C25	H30	1.083151
C27	C29	1.395768
C27	H31	1.083163
C29	C45	1.483867
C34	C35	1.394960
C34	C36	1.395002
C35	C37	1.387702
C35	H38	1.084233
C36	C39	1.387664
C36	H40	1.084145
C37	C41	1.389229
C37	H42	1.083553
C39	H43	1.083502
C39	C41	1.389268
C41	H44	1.083386
C45	C46	1.395072
C45	C47	1.395100
C46	C48	1.387608
C46	H49	1.084074
C47	C50	1.387565
C47	H51	1.084211
C48	C52	1.389244
C48	H53	1.083480
C50	C52	1.389284
C50	H54	1.083513
C52	H55	1.083380

Total SCF energy

	Value	Units
Total Energy	-1213.06568399554681	Eh
Nuclear Repulsion	2620.26218699892661	Eh
Electronic Energy	-3833.32787353333924	Eh
One Electron Energy	-6822.27601013215644	Eh
Two Electron Energy	2988.94813659881720	Eh
Potential Energy	-2420.78923610617858	Eh
Kinetic Energy	1207.72355211063154	Eh
Virial Ratio	2.00442330686984

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.067305791	0.091737381	0.024431590
y	-0.383487447	4.634302970	4.250815523
z	-1.454170886	1.316551592	-0.137619293
μ [Debye]			10.810553636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1213.065684	Eh
Dispersion correction	-0.14872785	Eh
Final Single Point Energy	-1213.21441185	Eh
Nuclear Repulsion	2620.262187	Eh
Zero point vibrational energy	0.45941953	Eh


Total enthalpy	-1212.73008219	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03761026	Eh
Rotational entropy	0.01773914	Eh
Translational entropy	0.02082939	Eh
Final entropy	0.0761788	Eh
Final Gibbs free energy	-1212.80626099	Eh

JOB |

Atomic coordinates [Å]

55
BhP_4Ph_4Ph_Par
C	-3.022943	-0.788313	1.437114
C	-1.870407	-0.064588	1.699226
C	-1.297007	0.729740	0.711731
C	-1.899880	0.791319	-0.540518
C	-3.054098	0.067119	-0.799996
C	-3.634530	-0.735912	0.182971
H	-3.468723	-1.385510	2.223179
H	-1.413833	-0.120184	2.682104
H	-1.469911	1.394685	-1.333520
H	-3.500064	0.107995	-1.786383
C	-0.005265	1.451010	1.024474
C	0.837252	3.065968	-0.690760
C	-0.925720	3.693325	0.708901
C	0.782935	4.282074	-1.343687
H	1.544631	2.289615	-0.944345
C	-1.019354	4.922220	0.101099
H	-1.578174	3.380474	1.513167
C	-0.152087	5.224604	-0.945036
H	1.473739	4.476127	-2.152758
H	-1.763740	5.628439	0.442570
H	-0.208174	6.185717	-1.441355
C	1.256461	0.676389	0.727584
C	2.425893	1.003755	1.412806
C	1.292903	-0.338325	-0.223474
C	3.611296	0.341834	1.141169
H	2.411983	1.787186	2.164832
C	2.481818	-1.002131	-0.491639
H	0.387994	-0.631226	-0.741471
C	3.659837	-0.672604	0.180560
H	4.514357	0.619272	1.671004
H	2.489378	-1.809430	-1.213756
N	-0.004875	2.794127	0.314456
H	0.002204	1.718768	2.082522
C	-4.869033	-1.510781	-0.096483
C	-5.901501	-0.953537	-0.851071
C	-5.014518	-2.809682	0.391083
C	-7.055772	-1.678688	-1.110941
H	-5.812417	0.063009	-1.217484
C	-6.166891	-3.536480	0.127622
H	-4.211354	-3.264222	0.960022
C	-7.190771	-2.972417	-0.623090
H	-7.854330	-1.230426	-1.690125
H	-6.262941	-4.547857	0.504274
H	-8.091200	-3.539267	-0.827133
C	4.927660	-1.387982	-0.107051
C	5.800070	-1.727777	0.927196
C	5.265133	-1.733189	-1.415962
C	6.983851	-2.399894	0.658164
H	5.539873	-1.489046	1.952146
C	6.451418	-2.400556	-1.685567
H	4.606333	-1.459096	-2.232276
C	7.313151	-2.736387	-0.648868
H	7.647327	-2.667678	1.471810
H	6.705847	-2.654931	-2.707604
H	8.238094	-3.259941	-0.858831

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.396302
C1	H7	1.083172
C1	C2	1.385936
C2	H8	1.085173
C2	C3	1.391004
C3	C11	1.512163
C3	C4	1.391178
C4	H9	1.085254
C4	C5	1.387088
C5	H10	1.083289
C5	C6	1.395702
C6	C34	1.484087
C11	N32	1.519240
C11	H33	1.091428
C11	C22	1.510011
C12	N32	1.339229
C12	C14	1.381368
C12	H15	1.080470
C13	C16	1.374181
C13	H17	1.081858
C13	N32	1.346142
C14	H19	1.081417
C14	C18	1.386200
C16	H20	1.081415
C16	C18	1.392116
C18	H21	1.083151
C22	C23	1.394370
C22	C24	1.391217
C23	C25	1.384596
C23	H26	1.086048
C24	H28	1.083038
C24	C27	1.387829
C25	C29	1.397931
C25	H30	1.083151
C27	C29	1.395768
C27	H31	1.083163
C29	C45	1.483867
C34	C35	1.394960
C34	C36	1.395002
C35	C37	1.387702
C35	H38	1.084233
C36	C39	1.387664
C36	H40	1.084145
C37	C41	1.389229
C37	H42	1.083553
C39	H43	1.083502
C39	C41	1.389268
C41	H44	1.083386
C45	C46	1.395072
C45	C47	1.395100
C46	C48	1.387608
C46	H49	1.084074
C47	C50	1.387565
C47	H51	1.084211
C48	C52	1.389244
C48	H53	1.083480
C50	C52	1.389284
C50	H54	1.083513
C52	H55	1.083380

Total SCF energy

	Value	Units
Total Energy	-1204.71438875151853	Eh
Nuclear Repulsion	2620.26218699892661	Eh
Electronic Energy	-3824.97657575044514	Eh
One Electron Energy	-6818.77308326362345	Eh
Two Electron Energy	2993.79650751317831	Eh
Potential Energy	-2408.31794921754090	Eh
Kinetic Energy	1203.60356046602237	Eh
Virial Ratio	2.00092291874333
CCSD Energy	-1209.67883043	Eh
CCSD(T) Energy	-1209.93449938
T1 diagnostic	0.010268626

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.067305791	0.098476557	0.031170766
y	-0.383487447	4.699730111	4.316242664
z	-1.454170886	1.318634008	-0.135536878
μ [Debye]			10.976710621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1204.71438875	Eh
Final Single Point Energy	-1209.93449938	Eh
Nuclear Repulsion	2620.262187	Eh
CCSD Energy	-1209.67883043	Eh
CCSD(T) Energy	-1209.93449938

Report data

This HTML file

Title:	BhP_4Ph_4Ph_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501290
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C30H24N
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results