Bifenazate_CONF62_water

Title:	Bifenazate_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344816
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_CONF62_water
O	2.282422	-1.399899	0.319486
O	2.352626	2.393965	-0.061134
O	1.761732	-3.171053	-0.982796
N	1.767232	0.291585	-1.604140
N	1.720128	-1.064338	-1.799726
C	-1.555523	0.988614	-0.100653
C	0.761259	0.862782	-0.817186
C	-0.537080	0.380609	-0.839556
C	-2.937465	0.472126	-0.165530
C	1.062890	1.986379	-0.028836
C	-1.238730	2.096603	0.675623
C	0.059899	2.590225	0.712764
C	2.598360	-2.226045	1.463864
C	-4.024515	1.349021	-0.177236
C	-3.193558	-0.899326	-0.226726
C	4.001856	-2.781331	1.334274
C	2.439286	-1.331188	2.673081
C	-5.324242	0.870440	-0.247631
C	-4.493478	-1.378195	-0.297145
C	-5.565346	-0.495578	-0.308538
C	1.911398	-1.975631	-0.812253
C	2.753914	3.427052	0.819038
H	-0.769438	-0.471024	-1.466976
H	-1.996407	2.578373	1.279673
H	0.275743	3.443600	1.341324
H	1.875141	-3.042701	1.518963
H	2.700909	0.618806	-1.399326
H	-3.854293	2.418234	-0.153279
H	-2.370015	-1.602479	-0.202559
H	4.111655	-3.426480	0.463365
H	4.737051	-1.978055	1.267378
H	4.238030	-3.377556	2.215854
H	1.426278	-0.935479	2.748707
H	3.139114	-0.494574	2.645310
H	2.640228	-1.905194	3.577179
H	1.369627	-1.396276	-2.686243
H	-6.150777	1.569132	-0.264251
H	-4.668838	-2.445454	-0.337560
H	-6.579442	-0.868669	-0.365749
H	2.251787	4.371352	0.595215
H	3.823616	3.557242	0.673798
H	2.569344	3.163148	1.863525

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	1.322860
O1	C13	1.446352
O2	C22	1.415275
O2	C10	1.352992
O3	C21	1.216766
N4	N5	1.370766
N4	H27	1.010334
N4	C7	1.399123
N5	C21	1.357255
N5	H36	1.009429
C6	C11	1.389461
C6	C9	1.476730
C6	C8	1.397453
C7	C10	1.405328
C7	C8	1.385163
C8	H23	1.083017
C9	C15	1.396499
C9	C14	1.396696
C10	C12	1.385854
C11	C12	1.389777
C11	H24	1.082152
C12	H25	1.081631
C13	C17	1.512706
C13	C16	1.514905
C13	H26	1.092249
C14	H28	1.082943
C14	C18	1.386826
C15	C19	1.387107
C15	H29	1.083158
C16	H32	1.090159
C16	H31	1.090981
C16	H30	1.089383
C17	H33	1.090179
C17	H34	1.091079
C17	H35	1.089612
C18	H37	1.082408
C18	C20	1.388469
C19	C20	1.388540
C19	H38	1.082324
C20	H39	1.082063
C22	H40	1.092671
C22	H42	1.093007
C22	H41	1.087339

Solvation input


CPCM Dielectric	-0.03573024Eh
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	-995.12983688	Eh
Nuclear Repulsion	1787.54909297	Eh
Electronic Energy	-2782.67892985	Eh
One Electron Energy	-4905.07976387	Eh
Two Electron Energy	2122.40083403	Eh
Potential Energy	-1985.91018756	Eh
Kinetic Energy	990.78035069	Eh
Virial Ratio	2.00438996
Dispersion correction	-0.018849212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30902	-7.51264	0.79637
y	-0.33453	1.93949	1.60496
z	12.58198	-11.41698	1.16500
μ [Debye]			5.43215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12983688	Eh
Final Single Point Energy	-995.14868609
CPCM Dielectric	-0.03573024	Eh
Nuclear Repulsion	1787.54909297	Eh
Dispersion correction	-0.018849212	Eh

Report data

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