BhP_4Ph_4Me

JOB |

Atomic coordinates [Å]

48
BhP_4Ph_4Me_Par
C	-2.115405	-0.517154	1.409180
C	-0.760476	-0.325153	1.628546
C	0.031155	0.283612	0.660213
C	-0.557836	0.701465	-0.528848
C	-1.914322	0.509222	-0.745578
C	-2.716068	-0.104223	0.218212
H	-2.721854	-0.973221	2.182163
H	-0.316551	-0.653071	2.562916
H	0.035996	1.170982	-1.306469
H	-2.354443	0.820286	-1.685283
C	1.515275	0.415719	0.918635
C	2.833732	1.749828	-0.736740
C	1.533690	2.859150	0.856917
C	3.225732	2.953537	-1.289482
H	3.165732	0.791548	-1.109484
C	1.897109	4.085139	0.353597
H	0.853894	2.740285	1.690079
C	2.757012	4.136745	-0.739922
H	3.893383	2.949337	-2.140186
H	1.507867	4.984087	0.811706
H	3.055699	5.091102	-1.156120
C	2.358397	-0.750086	0.459868
C	3.593019	-0.971284	1.069289
C	1.952125	-1.595061	-0.567241
C	4.409080	-2.009040	0.650286
H	3.919268	-0.328442	1.881627
C	2.775215	-2.633602	-0.983114
H	0.986609	-1.455066	-1.037635
C	4.013011	-2.858505	-0.384505
H	5.364377	-2.169613	1.137490
H	2.443831	-3.286411	-1.782918
N	2.006593	1.720808	0.316123
H	1.676281	0.549476	1.989801
C	-4.167215	-0.309228	-0.015292
C	-4.932434	0.677041	-0.637917
C	-4.787845	-1.493029	0.384090
C	-6.289502	0.484791	-0.854858
H	-4.468991	1.611699	-0.933224
C	-6.144000	-1.687156	0.163410
H	-4.201901	-2.277865	0.848957
C	-6.898392	-0.698354	-0.455644
H	-6.874293	1.263015	-1.330758
H	-6.611550	-2.615231	0.470121
H	-7.957576	-0.849275	-0.626187
C	4.883870	-4.008656	-0.812300
H	4.688338	-4.883045	-0.186399
H	4.687859	-4.290744	-1.846954
H	5.941555	-3.762034	-0.713374

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	1.396321
C1	C2	1.385936
C1	H7	1.083181
C2	H8	1.085194
C2	C3	1.391022
C3	C11	1.512232
C3	C4	1.391178
C4	C5	1.387077
C4	H9	1.085254
C5	C6	1.395709
C5	H10	1.083288
C6	C34	1.484041
C11	C22	1.510107
C11	H33	1.091426
C11	N32	1.519102
C12	N32	1.339224
C12	H15	1.080492
C12	C14	1.381341
C13	C16	1.374210
C13	N32	1.346075
C13	H17	1.081855
C14	H19	1.081422
C14	C18	1.386252
C16	C18	1.392078
C16	H20	1.081425
C18	H21	1.083158
C22	C24	1.390681
C22	C23	1.394494
C23	C25	1.385084
C23	H26	1.086083
C24	C27	1.388883
C24	H28	1.083093
C25	H30	1.084317
C25	C29	1.396157
C27	H31	1.084279
C27	C29	1.393217
C29	C45	1.504743
C34	C36	1.395017
C34	C35	1.394973
C35	H38	1.084238
C35	C37	1.387680
C36	C39	1.387639
C36	H40	1.084158
C37	H42	1.083556
C37	C41	1.389227
C39	H43	1.083512
C39	C41	1.389268
C41	H44	1.083390
C45	H47	1.090185
C45	H48	1.090553
C45	H46	1.092951

Total SCF energy

	Value	Units
Total Energy	-1021.19551854672147	Eh
Nuclear Repulsion	2069.21789445118702	Eh
Electronic Energy	-3090.41341449598212	Eh
One Electron Energy	-5468.15292723769562	Eh
Two Electron Energy	2377.73951274171350	Eh
Potential Energy	-2037.83630058505560	Eh
Kinetic Energy	1016.64078203833401	Eh
Virial Ratio	2.00448018276353

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.752908443	-3.523586105	3.229322338
y	-5.538720845	8.124532592	2.585811748
z	-2.283431508	2.159537512	-0.123893996
μ [Debye]			10.520186841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1021.19551855	Eh
Dispersion correction	-0.12462359	Eh
Final Single Point Energy	-1021.32016943	Eh
Nuclear Repulsion	2069.21789445	Eh

JOB |

Atomic coordinates [Å]

48
BhP_4Ph_4Me_Par
C	-2.115405	-0.517154	1.409180
C	-0.760476	-0.325153	1.628546
C	0.031155	0.283612	0.660213
C	-0.557836	0.701465	-0.528848
C	-1.914322	0.509222	-0.745578
C	-2.716068	-0.104223	0.218212
H	-2.721854	-0.973221	2.182163
H	-0.316551	-0.653071	2.562916
H	0.035996	1.170982	-1.306469
H	-2.354443	0.820286	-1.685283
C	1.515275	0.415719	0.918635
C	2.833732	1.749828	-0.736740
C	1.533690	2.859150	0.856917
C	3.225732	2.953537	-1.289482
H	3.165732	0.791548	-1.109484
C	1.897109	4.085139	0.353597
H	0.853894	2.740285	1.690079
C	2.757012	4.136745	-0.739922
H	3.893383	2.949337	-2.140186
H	1.507867	4.984087	0.811706
H	3.055699	5.091102	-1.156120
C	2.358397	-0.750086	0.459868
C	3.593019	-0.971284	1.069289
C	1.952125	-1.595061	-0.567241
C	4.409080	-2.009040	0.650286
H	3.919268	-0.328442	1.881627
C	2.775215	-2.633602	-0.983114
H	0.986609	-1.455066	-1.037635
C	4.013011	-2.858505	-0.384505
H	5.364377	-2.169613	1.137490
H	2.443831	-3.286411	-1.782918
N	2.006593	1.720808	0.316123
H	1.676281	0.549476	1.989801
C	-4.167215	-0.309228	-0.015292
C	-4.932434	0.677041	-0.637917
C	-4.787845	-1.493029	0.384090
C	-6.289502	0.484791	-0.854858
H	-4.468991	1.611699	-0.933224
C	-6.144000	-1.687156	0.163410
H	-4.201901	-2.277865	0.848957
C	-6.898392	-0.698354	-0.455644
H	-6.874293	1.263015	-1.330758
H	-6.611550	-2.615231	0.470121
H	-7.957576	-0.849275	-0.626187
C	4.883870	-4.008656	-0.812300
H	4.688338	-4.883045	-0.186399
H	4.687859	-4.290744	-1.846954
H	5.941555	-3.762034	-0.713374

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	1.396321
C1	C2	1.385936
C1	H7	1.083181
C2	H8	1.085194
C2	C3	1.391022
C3	C11	1.512232
C3	C4	1.391178
C4	C5	1.387077
C4	H9	1.085254
C5	C6	1.395709
C5	H10	1.083288
C6	C34	1.484041
C11	C22	1.510107
C11	H33	1.091426
C11	N32	1.519102
C12	N32	1.339224
C12	H15	1.080492
C12	C14	1.381341
C13	C16	1.374210
C13	N32	1.346075
C13	H17	1.081855
C14	H19	1.081422
C14	C18	1.386252
C16	C18	1.392078
C16	H20	1.081425
C18	H21	1.083158
C22	C24	1.390681
C22	C23	1.394494
C23	C25	1.385084
C23	H26	1.086083
C24	C27	1.388883
C24	H28	1.083093
C25	H30	1.084317
C25	C29	1.396157
C27	H31	1.084279
C27	C29	1.393217
C29	C45	1.504743
C34	C36	1.395017
C34	C35	1.394973
C35	H38	1.084238
C35	C37	1.387680
C36	C39	1.387639
C36	H40	1.084158
C37	H42	1.083556
C37	C41	1.389227
C39	H43	1.083512
C39	C41	1.389268
C41	H44	1.083390
C45	H47	1.090185
C45	H48	1.090553
C45	H46	1.092951

Total SCF energy

	Value	Units
Total Energy	-1021.19554610302237	Eh
Nuclear Repulsion	2068.96710484739287	Eh
Electronic Energy	-3090.16265387077192	Eh
One Electron Energy	-5467.64980678246320	Eh
Two Electron Energy	2377.48715291169128	Eh
Potential Energy	-2037.85291803627229	Eh
Kinetic Energy	1016.65737193324992	Eh
Virial Ratio	2.00446381868175

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.752908443	-3.523611967	3.229296476
y	-5.538720845	8.124528330	2.585807486
z	-2.283431508	2.159536786	-0.123894722
μ [Debye]			10.520128840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1021.1955461	Eh
Dispersion correction	-0.12462359	Eh
Final Single Point Energy	-1021.32016969	Eh
Nuclear Repulsion	2068.96710485	Eh
Zero point vibrational energy	0.40514982	Eh


Total enthalpy	-1020.89287117	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03262655	Eh
Rotational entropy	0.0170854	Eh
Translational entropy	0.02058961	Eh
Final entropy	0.07030156	Eh
Final Gibbs free energy	-1020.96317273	Eh

JOB |

Atomic coordinates [Å]

48
BhP_4Ph_4Me_Par
C	-2.115405	-0.517154	1.409180
C	-0.760476	-0.325153	1.628546
C	0.031155	0.283612	0.660213
C	-0.557836	0.701465	-0.528848
C	-1.914322	0.509222	-0.745578
C	-2.716068	-0.104223	0.218212
H	-2.721854	-0.973221	2.182163
H	-0.316551	-0.653071	2.562916
H	0.035996	1.170982	-1.306469
H	-2.354443	0.820286	-1.685283
C	1.515275	0.415719	0.918635
C	2.833732	1.749828	-0.736740
C	1.533690	2.859150	0.856917
C	3.225732	2.953537	-1.289482
H	3.165732	0.791548	-1.109484
C	1.897109	4.085139	0.353597
H	0.853894	2.740285	1.690079
C	2.757012	4.136745	-0.739922
H	3.893383	2.949337	-2.140186
H	1.507867	4.984087	0.811706
H	3.055699	5.091102	-1.156120
C	2.358397	-0.750086	0.459868
C	3.593019	-0.971284	1.069289
C	1.952125	-1.595061	-0.567241
C	4.409080	-2.009040	0.650286
H	3.919268	-0.328442	1.881627
C	2.775215	-2.633602	-0.983114
H	0.986609	-1.455066	-1.037635
C	4.013011	-2.858505	-0.384505
H	5.364377	-2.169613	1.137490
H	2.443831	-3.286411	-1.782918
N	2.006593	1.720808	0.316123
H	1.676281	0.549476	1.989801
C	-4.167215	-0.309228	-0.015292
C	-4.932434	0.677041	-0.637917
C	-4.787845	-1.493029	0.384090
C	-6.289502	0.484791	-0.854858
H	-4.468991	1.611699	-0.933224
C	-6.144000	-1.687156	0.163410
H	-4.201901	-2.277865	0.848957
C	-6.898392	-0.698354	-0.455644
H	-6.874293	1.263015	-1.330758
H	-6.611550	-2.615231	0.470121
H	-7.957576	-0.849275	-0.626187
C	4.883870	-4.008656	-0.812300
H	4.688338	-4.883045	-0.186399
H	4.687859	-4.290744	-1.846954
H	5.941555	-3.762034	-0.713374

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	1.396321
C1	C2	1.385936
C1	H7	1.083181
C2	H8	1.085194
C2	C3	1.391022
C3	C11	1.512232
C3	C4	1.391178
C4	C5	1.387077
C4	H9	1.085254
C5	C6	1.395709
C5	H10	1.083288
C6	C34	1.484041
C11	C22	1.510107
C11	H33	1.091426
C11	N32	1.519102
C12	N32	1.339224
C12	H15	1.080492
C12	C14	1.381341
C13	C16	1.374210
C13	N32	1.346075
C13	H17	1.081855
C14	H19	1.081422
C14	C18	1.386252
C16	C18	1.392078
C16	H20	1.081425
C18	H21	1.083158
C22	C24	1.390681
C22	C23	1.394494
C23	C25	1.385084
C23	H26	1.086083
C24	C27	1.388883
C24	H28	1.083093
C25	H30	1.084317
C25	C29	1.396157
C27	H31	1.084279
C27	C29	1.393217
C29	C45	1.504743
C34	C36	1.395017
C34	C35	1.394973
C35	H38	1.084238
C35	C37	1.387680
C36	C39	1.387639
C36	H40	1.084158
C37	H42	1.083556
C37	C41	1.389227
C39	H43	1.083512
C39	C41	1.389268
C41	H44	1.083390
C45	H47	1.090185
C45	H48	1.090553
C45	H46	1.092951

Total SCF energy

	Value	Units
Total Energy	-1014.13903044055496	Eh
Nuclear Repulsion	2068.96710484739287	Eh
Electronic Energy	-3083.10613528794784	Eh
One Electron Energy	-5464.74343064032018	Eh
Two Electron Energy	2381.63729535237235	Eh
Potential Energy	-2027.34207583942975	Eh
Kinetic Energy	1013.20304539887479	Eh
Virial Ratio	2.00092378822382
CCSD Energy	-1018.34327554	Eh
CCSD(T) Energy	-1018.55639036
T1 diagnostic	0.010321308

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.752908443	-3.481051974	3.271856469
y	-5.538720845	8.172882507	2.634161662
z	-2.283431508	2.160489410	-0.122942098
μ [Debye]			10.681289430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.13903044	Eh
Final Single Point Energy	-1018.55639036	Eh
Nuclear Repulsion	2068.96710485	Eh
CCSD Energy	-1018.34327554	Eh
CCSD(T) Energy	-1018.55639036

Report data

This HTML file

Title:	BhP_4Ph_4Me_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501288
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C25H22N
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