Bifenazate_CONF172_gas

Title:	Bifenazate_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345014
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_CONF172_gas
O	2.286892	-2.810680	0.115718
O	2.233050	2.998509	-0.784559
O	2.528647	-0.832256	1.187519
N	1.961519	0.406127	-1.202908
N	1.947289	-0.943825	-1.007073
C	-1.516978	1.310311	-0.252116
C	0.840860	1.131467	-0.792239
C	-0.402634	0.552350	-0.619174
C	-2.834492	0.667341	-0.086908
C	0.982518	2.515676	-0.594926
C	-1.357684	2.673007	-0.054629
C	-0.114658	3.271949	-0.224720
C	2.629440	-3.559036	1.294559
C	-3.282334	-0.292340	-0.994333
C	-3.669642	1.009552	0.976086
C	1.428619	-3.682375	2.213512
C	3.128872	-4.904675	0.808804
C	-4.523911	-0.889078	-0.845384
C	-4.912523	0.415404	1.125274
C	-5.345957	-0.536810	0.214719
C	2.279001	-1.479667	0.206261
C	2.473963	4.356086	-0.525277
H	-0.505553	-0.517739	-0.741869
H	-2.208699	3.288384	0.205651
H	-0.023603	4.338607	-0.070474
H	3.434431	-3.038857	1.820146
H	2.841592	0.837702	-0.961850
H	-2.661083	-0.555065	-1.841468
H	-3.330314	1.732071	1.707671
H	1.090275	-2.708898	2.564330
H	0.599085	-4.181245	1.710317
H	1.693282	-4.275418	3.089602
H	2.350303	-5.447797	0.271561
H	3.435401	-5.514693	1.658302
H	3.989411	-4.796229	0.148857
H	1.922979	-1.524445	-1.828628
H	-4.854570	-1.625189	-1.566638
H	-5.541601	0.691344	1.961572
H	-6.315904	-1.002018	0.330862
H	2.248157	4.623758	0.511595
H	1.900054	5.010421	-1.188913
H	3.533165	4.525295	-0.705255

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	1.334112
O1	C13	1.437721
O2	C22	1.402955
O2	C10	1.353853
O3	C21	1.201803
N4	H27	1.009403
N4	N5	1.364157
N4	C7	1.396654
N5	C21	1.367238
N5	H36	1.006312
C6	C9	1.475313
C6	C11	1.386115
C6	C8	1.396782
C7	C10	1.405359
C7	C8	1.382608
C8	H23	1.082006
C9	C15	1.394468
C9	C14	1.394622
C10	C12	1.383039
C11	H24	1.081971
C11	C12	1.390243
C12	H25	1.081592
C13	H26	1.093087
C13	C16	1.517122
C13	C17	1.515300
C14	H28	1.082873
C14	C18	1.385567
C15	H29	1.082771
C15	C19	1.385649
C16	H30	1.088672
C16	H32	1.090541
C16	H31	1.090964
C17	H33	1.090771
C17	H35	1.089871
C17	H34	1.089830
C18	H37	1.082313
C18	C20	1.386965
C19	C20	1.386970
C19	H38	1.082255
C20	H39	1.081991
C22	H40	1.094413
C22	H42	1.087627
C22	H41	1.094504

Total SCF energy

	Value	Units
Total Energy	-995.11774129	Eh
Nuclear Repulsion	1741.31283075	Eh
Electronic Energy	-2736.43057204	Eh
One Electron Energy	-4811.99383566	Eh
Two Electron Energy	2075.56326362	Eh
Potential Energy	-1985.95674228	Eh
Kinetic Energy	990.83900099	Eh
Virial Ratio	2.00431830
Dispersion correction	-0.017202146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46136	-2.97311	0.48826
y	-9.69323	9.47311	-0.22011
z	6.21432	-6.48630	-0.27198
μ [Debye]			1.52681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11774129	Eh
Final Single Point Energy	-995.13494344
Nuclear Repulsion	1741.31283075	Eh
Dispersion correction	-0.017202146	Eh

Report data

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