Bifenazate_CONF259_water

Title:	Bifenazate_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344863
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_CONF259_water
O	2.321034	-1.928940	-0.161318
O	2.382806	2.956323	-0.326085
O	1.784717	-2.746623	1.873122
N	2.212715	0.519672	0.711463
N	2.105398	-0.538482	1.570953
C	-1.364360	1.191032	-0.055748
C	1.038678	1.154566	0.303323
C	-0.204584	0.550652	0.393321
C	-2.672186	0.513993	0.046508
C	1.133314	2.440457	-0.263117
C	-1.253045	2.463878	-0.597069
C	-0.011763	3.083952	-0.698999
C	2.174946	-3.224027	-0.790068
C	-3.824542	1.229799	0.378240
C	-2.789161	-0.858197	-0.187109
C	0.716470	-3.461608	-1.127273
C	3.058050	-3.198126	-2.017472
C	-5.053715	0.594305	0.475016
C	-4.018302	-1.493800	-0.090254
C	-5.156393	-0.770779	0.241945
C	2.044668	-1.821309	1.127286
C	2.541985	4.265274	-0.841138
H	-0.291652	-0.427503	0.849016
H	-2.127796	2.982511	-0.967137
H	0.042509	4.072832	-1.134058
H	2.532874	-3.995306	-0.105385
H	2.978260	1.131547	0.949960
H	-3.757600	2.291097	0.583382
H	-1.915046	-1.434604	-0.466706
H	0.085993	-3.475302	-0.237861
H	0.341831	-2.693683	-1.806202
H	0.608269	-4.427535	-1.620905
H	3.006501	-4.163105	-2.520731
H	4.100877	-3.015687	-1.756002
H	2.737772	-2.433273	-2.726777
H	1.725962	-0.373584	2.496948
H	-5.932424	1.167215	0.741835
H	-4.087133	-2.556805	-0.282115
H	-6.114974	-1.266950	0.318627
H	2.224920	4.332417	-1.884642
H	3.603626	4.493049	-0.783188
H	1.991320	5.003875	-0.253569

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	1.322295
O1	C13	1.447038
O2	C10	1.353260
O2	C22	1.415617
O3	C21	1.216574
N4	H27	1.008628
N4	C7	1.395719
N4	N5	1.367454
N5	H36	1.014214
N5	C21	1.358740
C6	C9	1.476227
C6	C11	1.387644
C6	C8	1.398867
C7	C10	1.408306
C7	C8	1.385104
C8	H23	1.082601
C9	C14	1.396549
C9	C15	1.396841
C10	C12	1.383937
C11	C12	1.391281
C11	H24	1.082183
C12	H25	1.081714
C13	C16	1.515686
C13	C17	1.512304
C13	H26	1.091684
C14	H28	1.083013
C14	C18	1.387114
C15	C19	1.387141
C15	H29	1.083742
C16	H30	1.090295
C16	H31	1.091333
C16	H32	1.090135
C17	H33	1.089546
C17	H34	1.090476
C17	H35	1.091188
C18	H37	1.082381
C18	C20	1.388639
C19	C20	1.388656
C19	H38	1.082371
C20	H39	1.082101
C22	H41	1.087346
C22	H40	1.092675
C22	H42	1.092703

Solvation input


CPCM Dielectric	-0.03806587Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13045939	Eh
Nuclear Repulsion	1774.38953436	Eh
Electronic Energy	-2769.51999375	Eh
One Electron Energy	-4878.75320923	Eh
Two Electron Energy	2109.23321548	Eh
Potential Energy	-1985.90299003	Eh
Kinetic Energy	990.77253065	Eh
Virial Ratio	2.00439852
Dispersion correction	-0.018607431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62547	-1.31938	0.30609
y	-4.47774	6.21297	1.73522
z	-9.85271	8.97828	-0.87443
μ [Debye]			4.99987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13045939	Eh
Final Single Point Energy	-995.14906682
CPCM Dielectric	-0.03806587	Eh
Nuclear Repulsion	1774.38953436	Eh
Dispersion correction	-0.018607431	Eh

Report data

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