Bifenazate_CONF97_gas

Title:	Bifenazate_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344958
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_CONF97_gas
O	2.261872	-2.497313	1.072492
O	2.232138	3.079516	-0.870427
O	2.423800	-1.282271	-0.830578
N	2.119680	0.976785	0.726810
N	2.166794	-0.298578	1.201105
C	-1.448233	1.265751	-0.272663
C	0.944595	1.401591	0.104385
C	-0.274895	0.784007	0.311913
C	-2.730055	0.571941	-0.047472
C	0.999376	2.543070	-0.713344
C	-1.376134	2.395371	-1.072473
C	-0.158521	3.028714	-1.292603
C	2.339165	-3.740763	0.357446
C	-3.903672	1.290754	0.177886
C	-2.801565	-0.820936	-0.061309
C	2.803887	-4.776036	1.361358
C	0.992513	-4.089000	-0.250971
C	-5.109739	0.639243	0.379710
C	-4.006297	-1.473911	0.143863
C	-5.166545	-0.746538	0.364544
C	2.293888	-1.367845	0.361104
C	2.379958	4.169854	-1.740793
H	-0.325121	-0.080802	0.960506
H	-2.263497	2.774114	-1.562152
H	-0.132080	3.898345	-1.934996
H	3.080897	-3.644809	-0.439826
H	2.968161	1.266693	0.265411
H	-3.865592	2.372137	0.218879
H	-1.907199	-1.397996	-0.262336
H	2.914179	-5.743049	0.871030
H	3.768135	-4.508859	1.793054
H	2.084953	-4.893468	2.173395
H	0.678215	-3.344023	-0.980354
H	0.224794	-4.174596	0.519827
H	1.055899	-5.047644	-0.766784
H	2.107462	-0.427133	2.197229
H	-6.007304	1.216918	0.558846
H	-4.040620	-2.555406	0.120470
H	-6.108048	-1.255631	0.523108
H	2.068519	3.926541	-2.761386
H	3.438326	4.420716	-1.750928
H	1.818236	5.046117	-1.402231

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	C13	1.436465
O1	C21	1.335214
O2	C10	1.353570
O2	C22	1.402934
O3	C21	1.201793
N4	N5	1.361516
N4	H27	1.008393
N4	C7	1.395958
N5	H36	1.006136
N5	C21	1.365682
C6	C11	1.385978
C6	C8	1.396613
C6	C9	1.474839
C7	C8	1.382618
C7	C10	1.405225
C8	H23	1.082169
C9	C15	1.394780
C9	C14	1.394581
C10	C12	1.382793
C11	C12	1.390022
C11	H24	1.081963
C12	H25	1.081492
C13	C17	1.518194
C13	H26	1.093168
C13	C16	1.515122
C14	C18	1.385567
C14	H28	1.082829
C15	C19	1.385587
C15	H29	1.083190
C16	H30	1.089817
C16	H31	1.089734
C16	H32	1.090899
C17	H35	1.090449
C17	H33	1.088932
C17	H34	1.091260
C18	H37	1.082322
C18	C20	1.387028
C19	C20	1.387064
C19	H38	1.082292
C20	H39	1.082010
C22	H41	1.087740
C22	H42	1.094529
C22	H40	1.094443

Total SCF energy

	Value	Units
Total Energy	-995.11739418	Eh
Nuclear Repulsion	1756.37851560	Eh
Electronic Energy	-2751.49590977	Eh
One Electron Energy	-4842.01621613	Eh
Two Electron Energy	2090.52030635	Eh
Potential Energy	-1985.95781309	Eh
Kinetic Energy	990.84041892	Eh
Virial Ratio	2.00431651
Dispersion correction	-0.017866458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49605	-1.11320	0.38286
y	-11.34235	11.32555	-0.01680
z	-1.09059	1.40949	0.31891
μ [Debye]			1.26724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11739418	Eh
Final Single Point Energy	-995.13526063
Nuclear Repulsion	1756.3785156	Eh
Dispersion correction	-0.017866458	Eh

Report data

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