Bifenazate_CONF343_gas

Title:	Bifenazate_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344981
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_CONF343_gas
O	2.147065	-2.623929	0.105134
O	2.126028	3.042395	-0.703974
O	2.566069	-0.555640	0.921059
N	1.772684	0.447595	-1.517516
N	1.882185	-0.879520	-1.219957
C	-1.621305	1.292919	-0.290140
C	0.707605	1.151409	-0.949442
C	-0.547094	0.573877	-0.806174
C	-2.938369	0.647053	-0.128916
C	0.885083	2.486409	-0.577586
C	-1.430714	2.627110	0.060464
C	-0.184675	3.213771	-0.085250
C	2.507667	-3.249994	1.348482
C	-3.040372	-0.656815	0.355548
C	-4.112701	1.325023	-0.453771
C	1.760583	-4.567296	1.393370
C	4.011778	-3.430253	1.430199
C	-4.275960	-1.264760	0.508447
C	-5.349298	0.719356	-0.298840
C	-5.436573	-0.578496	0.182739
C	2.231393	-1.294741	0.031740
C	2.833385	3.139241	0.523106
H	-0.697182	-0.452097	-1.117923
H	-2.246879	3.200177	0.480298
H	-0.032672	4.248053	0.198157
H	2.174766	-2.613889	2.172162
H	2.652736	0.939181	-1.487246
H	-2.142227	-1.191176	0.639473
H	-4.055091	2.329200	-0.854703
H	2.063877	-5.227487	0.579789
H	1.969967	-5.078425	2.332942
H	0.683158	-4.416493	1.329822
H	4.276410	-3.921583	2.367055
H	4.530859	-2.473293	1.403685
H	4.378643	-4.051273	0.611571
H	1.634160	-1.541794	-1.935304
H	-4.333029	-2.275100	0.892193
H	-6.248038	1.260999	-0.563626
H	-6.402059	-1.051916	0.302704
H	2.331690	3.810028	1.226666
H	3.815435	3.550440	0.294525
H	2.951691	2.161851	0.997552

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	1.333881
O1	C13	1.438021
O2	C22	1.419668
O2	C10	1.365664
O3	C21	1.203813
N4	N5	1.364465
N4	H27	1.008496
N4	C7	1.397303
N5	H36	1.005905
N5	C21	1.364221
C6	C11	1.392592
C6	C9	1.475735
C6	C8	1.391848
C7	C10	1.397140
C7	C8	1.388646
C8	H23	1.082745
C9	C14	1.394698
C9	C15	1.394356
C10	C12	1.384136
C11	C12	1.384925
C11	H24	1.082031
C12	H25	1.083127
C13	C16	1.515069
C13	C17	1.517076
C13	H26	1.092658
C14	H28	1.082968
C14	C18	1.385515
C15	C19	1.385644
C15	H29	1.082791
C16	H30	1.090758
C16	H31	1.089904
C16	H32	1.089782
C17	H34	1.089000
C17	H33	1.090474
C17	H35	1.091058
C18	H37	1.082268
C18	C20	1.387107
C19	H38	1.082230
C19	C20	1.387067
C20	H39	1.081980
C22	H41	1.088924
C22	H42	1.092880
C22	H40	1.093915

Total SCF energy

	Value	Units
Total Energy	-995.11404654	Eh
Nuclear Repulsion	1759.06234009	Eh
Electronic Energy	-2754.17638662	Eh
One Electron Energy	-4847.30466563	Eh
Two Electron Energy	2093.12827900	Eh
Potential Energy	-1985.95037193	Eh
Kinetic Energy	990.83632540	Eh
Virial Ratio	2.00431728
Dispersion correction	-0.018381883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98648	-6.73038	0.25610
y	-12.28917	11.39099	-0.89818
z	9.01669	-8.80733	0.20935
μ [Debye]			2.43288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11404654	Eh
Final Single Point Energy	-995.13242842
Nuclear Repulsion	1759.06234009	Eh
Dispersion correction	-0.018381883	Eh

Report data

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