Bifenazate_CONF354_gas

Title:	Bifenazate_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344978
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF354_gas
O	2.021675	-2.643673	0.912697
O	2.188524	3.280239	-0.582595
O	2.475143	-1.769369	-1.123789
N	2.138964	0.712910	0.047867
N	2.167491	-0.460515	0.727052
C	-1.494166	1.409121	-0.204020
C	0.933304	1.370976	-0.129155
C	-0.288967	0.734365	0.005975
C	-2.776110	0.696683	-0.046583
C	0.953989	2.732413	-0.485993
C	-1.452885	2.748059	-0.558624
C	-0.234487	3.404855	-0.696977
C	2.087537	-3.990519	0.420061
C	-2.960606	-0.225264	0.983738
C	-3.836264	0.923263	-0.923850
C	3.527457	-4.465515	0.367080
C	1.235703	-4.823325	1.356787
C	-4.161158	-0.900563	1.130739
C	-5.039665	0.252698	-0.775348
C	-5.207792	-0.663812	0.252078
C	2.240010	-1.648584	0.044686
C	2.293806	4.637285	-0.923850
H	-0.313538	-0.321261	0.241931
H	-2.370092	3.304400	-0.698763
H	-0.235154	4.453892	-0.960189
H	1.660315	-4.019609	-0.585336
H	2.964444	1.279512	0.138318
H	-2.161709	-0.399408	1.693727
H	-3.706565	1.612446	-1.748792
H	3.990447	-4.426033	1.354326
H	3.564701	-5.499074	0.021381
H	4.120053	-3.866274	-0.322358
H	1.225120	-5.861241	1.024600
H	0.204934	-4.469690	1.377358
H	1.626632	-4.802609	2.375096
H	1.843075	-0.474404	1.685053
H	-4.282426	-1.608123	1.940685
H	-5.845664	0.438579	-1.473217
H	-6.145965	-1.190529	0.365862
H	1.810002	5.286458	-0.187082
H	1.867263	4.847096	-1.909435
H	3.355614	4.871804	-0.949085

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.338400
O1	C13	1.435626
O2	C22	1.403251
O2	C10	1.354076
O3	C21	1.198003
N4	N5	1.356109
N4	H27	1.005304
N4	C7	1.384920
N5	C21	1.372002
N5	H36	1.011536
C6	C9	1.475037
C6	C11	1.385714
C6	C8	1.397103
C7	C10	1.407577
C7	C8	1.384731
C8	H23	1.081954
C9	C15	1.394583
C9	C14	1.394843
C10	C12	1.381726
C11	H24	1.081861
C11	C12	1.391049
C12	H25	1.081554
C13	C17	1.515468
C13	C16	1.517168
C13	H26	1.092789
C14	H28	1.082888
C14	C18	1.385266
C15	H29	1.082739
C15	C19	1.385599
C16	H32	1.088846
C16	H31	1.090477
C16	H30	1.091134
C17	H33	1.089830
C17	H35	1.090966
C17	H34	1.089938
C18	H37	1.082294
C18	C20	1.386917
C19	C20	1.387033
C19	H38	1.082223
C20	H39	1.081918
C22	H40	1.094678
C22	H42	1.087691
C22	H41	1.094229

Total SCF energy

	Value	Units
Total Energy	-995.11474235	Eh
Nuclear Repulsion	1732.60053584	Eh
Electronic Energy	-2727.71527820	Eh
One Electron Energy	-4794.29222400	Eh
Two Electron Energy	2066.57694580	Eh
Potential Energy	-1985.95500224	Eh
Kinetic Energy	990.84025989	Eh
Virial Ratio	2.00431400
Dispersion correction	-0.017042907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08818	-2.93477	0.15341
y	-10.23979	10.70895	0.46916
z	3.20711	-2.34304	0.86407
μ [Debye]			2.52938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11474235	Eh
Final Single Point Energy	-995.13178526
Nuclear Repulsion	1732.60053584	Eh
Dispersion correction	-0.017042907	Eh

Report data

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