7_Bipy_hess

Title:	7_Bipy_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292093
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H21N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
7_Bipy_hess
C	-2.425386	-1.236859	-2.094343
N	-1.823948	-0.074283	-1.453978
C	-0.837975	-0.431423	-0.480350
N	-1.256267	-1.419925	0.424050
C	-0.200851	-2.076066	1.163629
C	-2.454618	-1.203673	1.206440
N	-0.475184	0.885380	0.283561
C	-1.503893	1.653799	0.671620
C	-1.338676	2.693539	1.555359
C	-0.074551	2.938309	2.064875
C	0.982481	2.154755	1.635950
C	0.776288	1.132094	0.725180
C	1.946697	0.387502	0.200151
N	2.078876	0.346307	-1.121808
C	3.148199	-0.252177	-1.623462
C	4.131468	-0.835118	-0.834205
C	3.986033	-0.790133	0.541649
C	2.871740	-0.161210	1.077187
C	-1.296743	0.834898	-2.463209
H	-2.933028	-1.876107	-1.377927
H	-1.692998	-1.845847	-2.639609
H	-3.167407	-0.884231	-2.808896
H	0.101396	-0.753916	-0.933238
H	-0.587557	-3.000721	1.591787
H	0.193459	-1.471753	1.991730
H	0.624275	-2.337613	0.501397
H	-2.813900	-2.165930	1.571072
H	-3.246373	-0.763682	0.603688
H	-2.288473	-0.562014	2.081620
H	-2.461375	1.413329	0.234212
H	-2.193351	3.291024	1.835451
H	0.093734	3.740810	2.769702
H	1.988213	2.353015	1.977982
H	3.228421	-0.268795	-2.703736
H	4.985218	-1.312692	-1.294000
H	4.724920	-1.238076	1.192123
H	2.719674	-0.112978	2.147171
H	-2.101904	1.108097	-3.142536
H	-0.918731	1.756061	-2.022488
H	-0.488202	0.386202	-3.053701

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	N2	1.457182
C1	H21	1.097531
C1	H22	1.088819
C1	H20	1.086089
N2	C19	1.457087
N2	C3	1.430959
C3	N7	1.564975
C3	N4	1.403582
C3	H23	1.091571
N4	C6	1.447392
N4	C5	1.446168
C5	H25	1.098374
C5	H24	1.089884
C5	H26	1.089858
C6	H29	1.097848
C6	H27	1.089944
C6	H28	1.088016
N7	C12	1.349843
N7	C8	1.341380
C8	C9	1.374536
C8	H30	1.079779
C9	C10	1.384749
C9	H31	1.079773
C10	C11	1.383926
C10	H32	1.081253
C11	C12	1.384866
C11	H33	1.080643
C12	C13	1.483216
C13	C18	1.387797
C13	N14	1.329189
N14	C15	1.324119
C15	C16	1.389088
C15	H34	1.083376
C16	C17	1.384250
C16	H35	1.080915
C17	C18	1.387081
C17	H36	1.081537
C18	H37	1.081812
C19	H40	1.097154
C19	H39	1.088884
C19	H38	1.088305

Solvation input


CPCM Dielectric	-0.06391150Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-801.35278228	Eh
Nuclear Repulsion	1524.39743841	Eh
Electronic Energy	-2325.75022068	Eh
One Electron Energy	-4093.80416991	Eh
Two Electron Energy	1768.05394923	Eh
Potential Energy	-1596.46001650	Eh
Kinetic Energy	795.10723422	Eh
Virial Ratio	2.00785498
Dispersion correction	-0.031111864	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88740	10.92617	0.03878
y	-8.05924	8.76977	0.71053
z	-2.35791	3.89003	1.53212
μ [Debye]			4.29386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.35278228	Eh
CPCM Dielectric	-0.0639115	Eh
Nuclear Repulsion	1524.39743841	Eh
Zero point vibrational energy	0.3386474	Eh
Dispersion correction	-0.031111864	Eh

Report data

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