Bifenazate_CONF362_gas

Title:	Bifenazate_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344976
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_CONF362_gas
O	2.097311	-2.685134	0.916692
O	2.157893	3.248746	-0.535573
O	2.536096	-1.778346	-1.109235
N	2.073522	0.681711	0.068743
N	2.087532	-0.499522	0.731631
C	-1.549947	1.417766	-0.216841
C	0.875038	1.350619	-0.114941
C	-0.355475	0.725989	0.000107
C	-2.844580	0.724381	-0.078695
C	0.915643	2.715102	-0.458052
C	-1.489029	2.759702	-0.557738
C	-0.261970	3.403856	-0.675878
C	2.293182	-4.021615	0.430997
C	-3.059451	-0.194246	0.948585
C	-3.888904	0.971291	-0.969445
C	3.771315	-4.364769	0.411276
C	1.500234	-4.926089	1.352724
C	-4.275584	-0.844475	1.081422
C	-5.107405	0.325393	-0.835594
C	-5.306711	-0.586358	0.190506
C	2.264374	-1.675916	0.053358
C	2.284098	4.605753	-0.869371
H	-0.392206	-0.331651	0.225849
H	-2.398321	3.327745	-0.702344
H	-0.247331	4.455282	-0.928956
H	1.892356	-4.091761	-0.583202
H	2.900770	1.243839	0.173438
H	-2.272462	-0.384693	1.667646
H	-3.735440	1.658009	-1.792393
H	3.910163	-5.392409	0.073811
H	4.322613	-3.717905	-0.269228
H	4.206827	-4.278770	1.408145
H	1.590081	-5.961217	1.023800
H	0.441681	-4.666587	1.350775
H	1.866166	-4.868979	2.378931
H	1.793200	-0.527396	1.698385
H	-4.421223	-1.549167	1.889840
H	-5.901088	0.527682	-1.542977
H	-6.257194	-1.092814	0.293809
H	3.349071	4.826518	-0.882976
H	1.801461	5.257842	-0.134430
H	1.870050	4.825292	-1.858125

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	1.338573
O1	C13	1.435426
O2	C22	1.403145
O2	C10	1.354242
O3	C21	1.198310
N4	N5	1.354595
N4	H27	1.005628
N4	C7	1.384753
N5	C21	1.369390
N5	H36	1.010951
C6	C9	1.475107
C6	C11	1.385898
C6	C8	1.397278
C7	C10	1.407547
C7	C8	1.384760
C8	H23	1.082086
C9	C15	1.394637
C9	C14	1.394758
C10	C12	1.381522
C11	H24	1.081848
C11	C12	1.390886
C12	H25	1.081554
C13	C17	1.515394
C13	C16	1.517571
C13	H26	1.092786
C14	H28	1.082899
C14	C18	1.385432
C15	H29	1.082763
C15	C19	1.385585
C16	H31	1.088783
C16	H30	1.090507
C16	H32	1.091244
C17	H35	1.090994
C17	H33	1.089841
C17	H34	1.089899
C18	H37	1.082285
C18	C20	1.386931
C19	C20	1.387045
C19	H38	1.082240
C20	H39	1.081937
C22	H41	1.094667
C22	H40	1.087699
C22	H42	1.094197

Total SCF energy

	Value	Units
Total Energy	-995.11475294	Eh
Nuclear Repulsion	1725.85348839	Eh
Electronic Energy	-2720.96824132	Eh
One Electron Energy	-4780.82607314	Eh
Two Electron Energy	2059.85783182	Eh
Potential Energy	-1985.95630528	Eh
Kinetic Energy	990.84155235	Eh
Virial Ratio	2.00431270
Dispersion correction	-0.016895065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15589	-3.94201	0.21388
y	-10.15377	10.61235	0.45858
z	3.30621	-2.40908	0.89713
μ [Debye]			2.61803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11475294	Eh
Final Single Point Energy	-995.131648
Nuclear Repulsion	1725.85348839	Eh
Dispersion correction	-0.016895065	Eh

Report data

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