BhP_4Ph_4H

JOB |

Atomic coordinates [Å]

45
BhP_4Ph_4H_Par
C	-1.920352	-0.584728	1.368201
C	-0.548473	-0.556429	1.562939
C	0.286429	0.022429	0.612718
C	-0.275538	0.576731	-0.532884
C	-1.648958	0.548297	-0.724755
C	-2.494671	-0.033574	0.220951
H	-2.558484	-1.019862	2.127578
H	-0.125521	-0.989248	2.463734
H	0.351046	1.026972	-1.296047
H	-2.070379	0.964894	-1.631573
C	1.780601	-0.024390	0.840308
C	3.198380	1.251192	-0.777587
C	2.081024	2.397855	0.924893
C	3.711040	2.435029	-1.270912
H	3.407196	0.287831	-1.219803
C	2.569270	3.603928	0.482882
H	1.415997	2.304704	1.773090
C	3.398103	3.626662	-0.635303
H	4.349237	2.408821	-2.143544
H	2.299633	4.510424	1.007297
H	3.793232	4.565307	-1.004121
C	2.482791	-1.248151	0.295741
C	3.699506	-1.627882	0.861920
C	1.955639	-1.986162	-0.759151
C	4.390074	-2.725193	0.369861
H	4.106727	-1.065803	1.696976
C	2.648679	-3.085875	-1.252161
H	0.998237	-1.715515	-1.186701
C	3.864872	-3.453706	-0.692209
H	5.330976	-3.018266	0.819341
H	2.230867	-3.660917	-2.069513
N	2.403882	1.249425	0.300920
H	1.975206	0.025427	1.912994
C	-3.963904	-0.062856	0.014188
C	-4.626757	1.039411	-0.525785
C	-4.704048	-1.194673	0.356565
C	-6.000845	1.011534	-0.717484
H	-4.068204	1.934550	-0.775365
C	-6.077484	-1.224261	0.160763
H	-4.199857	-2.067158	0.756459
C	-6.729344	-0.120909	-0.375688
H	-6.504876	1.878160	-1.128525
H	-6.639137	-2.113181	0.422114
H	-7.801900	-0.143467	-0.526658
H	4.399310	-4.314969	-1.074441

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	C2	1.385921
C1	H7	1.083147
C1	C6	1.396351
C2	H8	1.085197
C2	C3	1.391064
C3	C4	1.391209
C3	C11	1.512131
C4	H9	1.085238
C4	C5	1.387049
C5	H10	1.083267
C5	C6	1.395767
C6	C34	1.483999
C11	H33	1.091333
C11	C22	1.512354
C11	N32	1.517242
C12	C14	1.381181
C12	H15	1.080381
C12	N32	1.339555
C13	H17	1.081839
C13	N32	1.346280
C13	C16	1.374180
C14	C18	1.386332
C14	H19	1.081420
C16	C18	1.392056
C16	H20	1.081411
C18	H21	1.083147
C22	C23	1.394686
C22	C24	1.391167
C23	H26	1.085855
C23	C25	1.386758
C24	C27	1.390227
C24	H28	1.082898
C25	H30	1.083153
C25	C29	1.390885
C27	C29	1.388514
C27	H31	1.083192
C29	H45	1.083282
C34	C35	1.394969
C34	C36	1.395007
C35	C37	1.387676
C35	H38	1.084226
C36	C39	1.387638
C36	H40	1.084137
C37	H42	1.083532
C37	C41	1.389231
C39	H43	1.083484
C39	C41	1.389276
C41	H44	1.083364

Total SCF energy

	Value	Units
Total Energy	-981.84292142222762	Eh
Nuclear Repulsion	1938.66074263105793	Eh
Electronic Energy	-2920.50366535248168	Eh
One Electron Energy	-5155.60147340777894	Eh
Two Electron Energy	2235.09780805529726	Eh
Potential Energy	-1959.34173365272727	Eh
Kinetic Energy	977.49881223049965	Eh
Virial Ratio	2.00444410687499

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.703806639	2.982695692	3.686502332
y	-0.199061696	2.336315309	2.137253614
z	-1.056432012	0.977955546	-0.078476466
μ [Debye]			10.833043779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-981.84292142	Eh
Dispersion correction	-0.1191067	Eh
Final Single Point Energy	-981.96203522	Eh
Nuclear Repulsion	1938.66074263	Eh

JOB |

Atomic coordinates [Å]

45
BhP_4Ph_4H_Par
C	-1.920352	-0.584728	1.368201
C	-0.548473	-0.556429	1.562939
C	0.286429	0.022429	0.612718
C	-0.275538	0.576731	-0.532884
C	-1.648958	0.548297	-0.724755
C	-2.494671	-0.033574	0.220951
H	-2.558484	-1.019862	2.127578
H	-0.125521	-0.989248	2.463734
H	0.351046	1.026972	-1.296047
H	-2.070379	0.964894	-1.631573
C	1.780601	-0.024390	0.840308
C	3.198380	1.251192	-0.777587
C	2.081024	2.397855	0.924893
C	3.711040	2.435029	-1.270912
H	3.407196	0.287831	-1.219803
C	2.569270	3.603928	0.482882
H	1.415997	2.304704	1.773090
C	3.398103	3.626662	-0.635303
H	4.349237	2.408821	-2.143544
H	2.299633	4.510424	1.007297
H	3.793232	4.565307	-1.004121
C	2.482791	-1.248151	0.295741
C	3.699506	-1.627882	0.861920
C	1.955639	-1.986162	-0.759151
C	4.390074	-2.725193	0.369861
H	4.106727	-1.065803	1.696976
C	2.648679	-3.085875	-1.252161
H	0.998237	-1.715515	-1.186701
C	3.864872	-3.453706	-0.692209
H	5.330976	-3.018266	0.819341
H	2.230867	-3.660917	-2.069513
N	2.403882	1.249425	0.300920
H	1.975206	0.025427	1.912994
C	-3.963904	-0.062856	0.014188
C	-4.626757	1.039411	-0.525785
C	-4.704048	-1.194673	0.356565
C	-6.000845	1.011534	-0.717484
H	-4.068204	1.934550	-0.775365
C	-6.077484	-1.224261	0.160763
H	-4.199857	-2.067158	0.756459
C	-6.729344	-0.120909	-0.375688
H	-6.504876	1.878160	-1.128525
H	-6.639137	-2.113181	0.422114
H	-7.801900	-0.143467	-0.526658
H	4.399310	-4.314969	-1.074441

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	C2	1.385921
C1	H7	1.083147
C1	C6	1.396351
C2	H8	1.085197
C2	C3	1.391064
C3	C4	1.391209
C3	C11	1.512131
C4	H9	1.085238
C4	C5	1.387049
C5	H10	1.083267
C5	C6	1.395767
C6	C34	1.483999
C11	H33	1.091333
C11	C22	1.512354
C11	N32	1.517242
C12	C14	1.381181
C12	H15	1.080381
C12	N32	1.339555
C13	H17	1.081839
C13	N32	1.346280
C13	C16	1.374180
C14	C18	1.386332
C14	H19	1.081420
C16	C18	1.392056
C16	H20	1.081411
C18	H21	1.083147
C22	C23	1.394686
C22	C24	1.391167
C23	H26	1.085855
C23	C25	1.386758
C24	C27	1.390227
C24	H28	1.082898
C25	H30	1.083153
C25	C29	1.390885
C27	C29	1.388514
C27	H31	1.083192
C29	H45	1.083282
C34	C35	1.394969
C34	C36	1.395007
C35	C37	1.387676
C35	H38	1.084226
C36	C39	1.387638
C36	H40	1.084137
C37	H42	1.083532
C37	C41	1.389231
C39	H43	1.083484
C39	C41	1.389276
C41	H44	1.083364

Total SCF energy

	Value	Units
Total Energy	-981.84292849245628	Eh
Nuclear Repulsion	1938.65109007424553	Eh
Electronic Energy	-2920.49401902402587	Eh
One Electron Energy	-5155.57726748168989	Eh
Two Electron Energy	2235.08324845766401	Eh
Potential Energy	-1959.35755912375475	Eh
Kinetic Energy	977.51463063129847	Eh
Virial Ratio	2.00442785992713

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.703806639	2.982700395	3.686507035
y	-0.199061696	2.336318982	2.137257286
z	-1.056432012	0.977960014	-0.078471998
μ [Debye]			10.833058591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-981.84292849	Eh
Dispersion correction	-0.1191067	Eh
Final Single Point Energy	-981.9620352	Eh
Nuclear Repulsion	1938.65109007	Eh
Zero point vibrational energy	0.37769787	Eh


Total enthalpy	-981.56408663	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02895285	Eh
Rotational entropy	0.01690251	Eh
Translational entropy	0.0205293	Eh
Final entropy	0.06638466	Eh
Final Gibbs free energy	-981.63047129	Eh

JOB |

Atomic coordinates [Å]

45
BhP_4Ph_4H_Par
C	-1.920352	-0.584728	1.368201
C	-0.548473	-0.556429	1.562939
C	0.286429	0.022429	0.612718
C	-0.275538	0.576731	-0.532884
C	-1.648958	0.548297	-0.724755
C	-2.494671	-0.033574	0.220951
H	-2.558484	-1.019862	2.127578
H	-0.125521	-0.989248	2.463734
H	0.351046	1.026972	-1.296047
H	-2.070379	0.964894	-1.631573
C	1.780601	-0.024390	0.840308
C	3.198380	1.251192	-0.777587
C	2.081024	2.397855	0.924893
C	3.711040	2.435029	-1.270912
H	3.407196	0.287831	-1.219803
C	2.569270	3.603928	0.482882
H	1.415997	2.304704	1.773090
C	3.398103	3.626662	-0.635303
H	4.349237	2.408821	-2.143544
H	2.299633	4.510424	1.007297
H	3.793232	4.565307	-1.004121
C	2.482791	-1.248151	0.295741
C	3.699506	-1.627882	0.861920
C	1.955639	-1.986162	-0.759151
C	4.390074	-2.725193	0.369861
H	4.106727	-1.065803	1.696976
C	2.648679	-3.085875	-1.252161
H	0.998237	-1.715515	-1.186701
C	3.864872	-3.453706	-0.692209
H	5.330976	-3.018266	0.819341
H	2.230867	-3.660917	-2.069513
N	2.403882	1.249425	0.300920
H	1.975206	0.025427	1.912994
C	-3.963904	-0.062856	0.014188
C	-4.626757	1.039411	-0.525785
C	-4.704048	-1.194673	0.356565
C	-6.000845	1.011534	-0.717484
H	-4.068204	1.934550	-0.775365
C	-6.077484	-1.224261	0.160763
H	-4.199857	-2.067158	0.756459
C	-6.729344	-0.120909	-0.375688
H	-6.504876	1.878160	-1.128525
H	-6.639137	-2.113181	0.422114
H	-7.801900	-0.143467	-0.526658
H	4.399310	-4.314969	-1.074441

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	C2	1.385921
C1	H7	1.083147
C1	C6	1.396351
C2	H8	1.085197
C2	C3	1.391064
C3	C4	1.391209
C3	C11	1.512131
C4	H9	1.085238
C4	C5	1.387049
C5	H10	1.083267
C5	C6	1.395767
C6	C34	1.483999
C11	H33	1.091333
C11	C22	1.512354
C11	N32	1.517242
C12	C14	1.381181
C12	H15	1.080381
C12	N32	1.339555
C13	H17	1.081839
C13	N32	1.346280
C13	C16	1.374180
C14	C18	1.386332
C14	H19	1.081420
C16	C18	1.392056
C16	H20	1.081411
C18	H21	1.083147
C22	C23	1.394686
C22	C24	1.391167
C23	H26	1.085855
C23	C25	1.386758
C24	C27	1.390227
C24	H28	1.082898
C25	H30	1.083153
C25	C29	1.390885
C27	C29	1.388514
C27	H31	1.083192
C29	H45	1.083282
C34	C35	1.394969
C34	C36	1.395007
C35	C37	1.387676
C35	H38	1.084226
C36	C39	1.387638
C36	H40	1.084137
C37	H42	1.083532
C37	C41	1.389231
C39	H43	1.083484
C39	C41	1.389276
C41	H44	1.083364

Total SCF energy

	Value	Units
Total Energy	-975.08641074230172	Eh
Nuclear Repulsion	1938.65109007424553	Eh
Electronic Energy	-2913.73750081654725	Eh
One Electron Energy	-5152.77053042219086	Eh
Two Electron Energy	2239.03302960564361	Eh
Potential Energy	-1949.26256677934111	Eh
Kinetic Energy	974.17615603703939	Eh
Virial Ratio	2.00093438409432
CCSD Energy	-979.10589412	Eh
CCSD(T) Energy	-979.31163318
T1 diagnostic	0.010394520

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.703806639	3.037527950	3.741334590
y	-0.199061696	2.367443443	2.168381748
z	-1.056432012	0.977386632	-0.079045380
μ [Debye]			10.993301941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-975.08641074	Eh
Final Single Point Energy	-979.31163317	Eh
Nuclear Repulsion	1938.65109007	Eh
CCSD Energy	-979.10589412	Eh
CCSD(T) Energy	-979.31163318

Report data

This HTML file

Title:	BhP_4Ph_4H_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501286
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H20N
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