Bifenazate_CONF130_gas

Title:	Bifenazate_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345027
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_CONF130_gas
O	2.076333	-2.771378	0.104962
O	2.220724	3.056535	-0.696911
O	2.365768	-0.819008	1.213170
N	1.986095	0.470387	-1.197230
N	1.993601	-0.881397	-1.026986
C	-1.514227	1.304952	-0.266941
C	0.854748	1.172430	-0.775215
C	-0.383887	0.573782	-0.638788
C	-2.816242	0.629210	-0.111451
C	0.973778	2.552738	-0.541972
C	-1.378019	2.665425	-0.038600
C	-0.140992	3.284952	-0.175142
C	2.261732	-3.547397	1.300378
C	-3.994494	1.228347	-0.556453
C	-2.901609	-0.627830	0.487490
C	1.545348	-4.861978	1.065275
C	3.740704	-3.733470	1.585853
C	-5.216881	0.593227	-0.406720
C	-4.122475	-1.266249	0.633549
C	-5.286663	-0.658355	0.187110
C	2.165206	-1.442851	0.205816
C	2.441481	4.406175	-0.382630
H	-0.483124	-0.484025	-0.844067
H	-2.228687	3.251679	0.282713
H	-0.063642	4.344938	0.025525
H	1.796102	-3.021727	2.137801
H	2.861490	0.909416	-0.955797
H	-3.948876	2.192280	-1.047665
H	-2.003092	-1.098475	0.867023
H	1.630807	-5.493071	1.949753
H	0.484955	-4.708033	0.866025
H	1.977083	-5.405746	0.224000
H	3.872388	-4.354634	2.472488
H	4.234700	-2.781729	1.775453
H	4.241275	-4.229619	0.752876
H	1.889893	-1.454429	-1.847243
H	-6.117844	1.073975	-0.765282
H	-4.165874	-2.238466	1.107229
H	-6.240728	-1.155664	0.301701
H	2.195686	4.630900	0.659896
H	1.870794	5.079067	-1.030349
H	3.501457	4.593868	-0.538398

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	1.335310
O1	C13	1.437219
O2	C22	1.403223
O2	C10	1.353769
O3	C21	1.201735
N4	N5	1.362483
N4	H27	1.008639
N4	C7	1.396749
N5	C21	1.365459
N5	H36	1.005954
C6	C9	1.475143
C6	C11	1.386210
C6	C8	1.396620
C7	C10	1.404927
C7	C8	1.382465
C8	H23	1.082101
C9	C14	1.394729
C9	C15	1.395051
C10	C12	1.383262
C11	C12	1.390213
C11	H24	1.081930
C12	H25	1.081582
C13	C16	1.515455
C13	C17	1.517721
C13	H26	1.092894
C14	H28	1.082838
C14	C18	1.385651
C15	H29	1.082998
C15	C19	1.385433
C16	H32	1.090790
C16	H30	1.089900
C16	H31	1.089877
C17	H33	1.090554
C17	H34	1.088940
C17	H35	1.091140
C18	C20	1.387069
C18	H37	1.082321
C19	H38	1.082341
C19	C20	1.387147
C20	H39	1.081983
C22	H42	1.087677
C22	H40	1.094430
C22	H41	1.094535

Total SCF energy

	Value	Units
Total Energy	-995.11741151	Eh
Nuclear Repulsion	1747.16940560	Eh
Electronic Energy	-2742.28681710	Eh
One Electron Energy	-4823.62446701	Eh
Two Electron Energy	2081.33764990	Eh
Potential Energy	-1985.95302555	Eh
Kinetic Energy	990.83561405	Eh
Virial Ratio	2.00432140
Dispersion correction	-0.017437055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95516	-4.51930	0.43586
y	-9.88095	9.69007	-0.19089
z	5.73813	-6.00640	-0.26827
μ [Debye]			1.38843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11741151	Eh
Final Single Point Energy	-995.13484856
Nuclear Repulsion	1747.1694056	Eh
Dispersion correction	-0.017437055	Eh

Report data

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