Bifenazate_CONF292_octanol

Title:	Bifenazate_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344914
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_CONF292_octanol
O	2.134616	-1.894970	0.407116
O	2.298014	3.012438	-0.154348
O	1.789025	-2.947907	-1.558304
N	2.125104	0.436999	-0.753633
N	2.042570	-0.713570	-1.481031
C	-1.440714	1.216615	-0.073103
C	0.956480	1.131599	-0.459827
C	-0.286395	0.519205	-0.443007
C	-2.747836	0.529498	-0.052117
C	1.053094	2.491584	-0.104703
C	-1.325912	2.554115	0.278299
C	-0.087362	3.188043	0.255400
C	2.074949	-3.129505	1.156569
C	-3.665236	0.773653	0.971801
C	-3.097603	-0.383480	-1.049304
C	3.439935	-3.785895	1.177611
C	1.581562	-2.757008	2.537435
C	-4.893763	0.130385	0.995250
C	-4.325712	-1.027761	-1.025585
C	-5.230076	-0.773495	-0.003335
C	1.976252	-1.943080	-0.903715
C	2.473268	4.377589	0.164805
H	-0.370222	-0.528693	-0.701028
H	-2.202245	3.128380	0.550030
H	-0.033486	4.236292	0.518024
H	1.350469	-3.796448	0.683976
H	2.935111	0.992678	-0.980995
H	-3.409284	1.458652	1.770854
H	-2.411980	-0.579707	-1.864705
H	4.183737	-3.137505	1.643998
H	3.394080	-4.710934	1.753574
H	3.783854	-4.042424	0.175314
H	1.477677	-3.657545	3.142929
H	0.604767	-2.273629	2.493872
H	2.276198	-2.088133	3.048341
H	1.754504	-0.658326	-2.451360
H	-5.586323	0.329478	1.803222
H	-4.578826	-1.726131	-1.813237
H	-6.188226	-1.276728	0.015610
H	3.534611	4.587959	0.051224
H	2.182007	4.596507	1.195609
H	1.913625	5.031183	-0.509883

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	C13	1.445447
O1	C21	1.321239
O2	C22	1.412873
O2	C10	1.350400
O3	C21	1.213762
N4	H27	1.008258
N4	N5	1.363719
N4	C7	1.390853
N5	H36	1.013692
N5	C21	1.359922
C6	C8	1.398450
C6	C11	1.387649
C6	C9	1.476868
C7	C8	1.385658
C7	C10	1.408903
C8	H23	1.082447
C9	C14	1.396296
C9	C15	1.396513
C10	C12	1.383969
C11	H24	1.082394
C11	C12	1.391544
C12	H25	1.081989
C13	H26	1.092258
C13	C16	1.514753
C13	C17	1.512936
C14	H28	1.083153
C14	C18	1.386947
C15	H29	1.083265
C15	C19	1.387052
C16	H30	1.091406
C16	H32	1.090269
C16	H31	1.090657
C17	H35	1.091301
C17	H33	1.090129
C17	H34	1.090725
C18	C20	1.388264
C18	H37	1.082634
C19	C20	1.388352
C19	H38	1.082674
C20	H39	1.082430
C22	H42	1.093430
C22	H40	1.087936
C22	H41	1.093305

Solvation input


CPCM Dielectric	-0.03131922Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13839503	Eh
Nuclear Repulsion	1760.80969306	Eh
Electronic Energy	-2755.94808809	Eh
One Electron Energy	-4851.59783791	Eh
Two Electron Energy	2095.64974982	Eh
Potential Energy	-1985.92264946	Eh
Kinetic Energy	990.78425443	Eh
Virial Ratio	2.00439464
Dispersion correction	-0.017735280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44790	-3.98856	0.45934
y	-3.89376	5.57873	1.68497
z	9.87257	-9.23620	0.63637
μ [Debye]			4.72465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13839503	Eh
Final Single Point Energy	-995.15613031
CPCM Dielectric	-0.03131922	Eh
Nuclear Repulsion	1760.80969306	Eh
Dispersion correction	-0.017735280	Eh

Report data

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