Bifenazate_CONF133_octanol

Title:	Bifenazate_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344947
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_CONF133_octanol
O	1.990901	-2.725111	-0.286920
O	2.366695	3.114695	-0.591751
O	2.407065	-0.868509	0.934000
N	2.097759	0.587713	-1.368232
N	2.116267	-0.777332	-1.314801
C	-1.318713	1.278218	-0.078606
C	1.000300	1.239604	-0.801245
C	-0.226639	0.616322	-0.646427
C	-2.604628	0.571759	0.089216
C	1.141256	2.580212	-0.399217
C	-1.158053	2.596217	0.326060
C	0.062767	3.242946	0.162845
C	1.923821	-3.569188	0.885086
C	-3.366897	0.738825	1.246840
C	-3.085003	-0.288759	-0.900111
C	0.549864	-3.465835	1.517508
C	2.240948	-4.971067	0.413653
C	-4.567977	0.064959	1.411175
C	-4.285944	-0.962702	-0.736158
C	-5.032921	-0.789857	0.421156
C	2.182505	-1.422250	-0.118749
C	2.618233	4.417256	-0.105384
H	-0.335802	-0.419330	-0.943476
H	-1.986804	3.143920	0.756051
H	0.153566	4.272496	0.482885
H	2.687064	-3.246927	1.597206
H	2.996377	1.002612	-1.168626
H	-3.007236	1.384385	2.038757
H	-2.523563	-0.420033	-1.817204
H	0.325158	-2.452778	1.851847
H	-0.229525	-3.780422	0.821166
H	0.499193	-4.115747	2.391836
H	2.227044	-5.652307	1.264523
H	3.231632	-5.028203	-0.038730
H	1.507101	-5.328169	-0.310888
H	1.852732	-1.275077	-2.152149
H	-5.138221	0.201058	2.321360
H	-4.641948	-1.620047	-1.519400
H	-5.968917	-1.317910	0.550738
H	2.464873	4.485941	0.975056
H	1.996335	5.167058	-0.601703
H	3.661984	4.632878	-0.323762

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	1.327569
O1	C13	1.445878
O2	C22	1.412972
O2	C10	1.350719
O3	C21	1.210511
N4	N5	1.366216
N4	H27	1.009702
N4	C7	1.396729
N5	C21	1.360458
N5	H36	1.009135
C6	C11	1.388052
C6	C9	1.476762
C6	C8	1.397552
C7	C10	1.406672
C7	C8	1.384857
C8	H23	1.082926
C9	C14	1.396087
C9	C15	1.396431
C10	C12	1.385016
C11	C12	1.391150
C11	H24	1.082450
C12	H25	1.081963
C13	C16	1.516047
C13	C17	1.512641
C13	H26	1.092477
C14	C18	1.386973
C14	H28	1.083160
C15	H29	1.083285
C15	C19	1.386845
C16	H30	1.090211
C16	H32	1.090597
C16	H31	1.091469
C17	H33	1.090074
C17	H34	1.090582
C17	H35	1.091335
C18	H37	1.082653
C18	C20	1.388172
C19	C20	1.388246
C19	H38	1.082732
C20	H39	1.082460
C22	H42	1.087933
C22	H40	1.093429
C22	H41	1.093294

Solvation input


CPCM Dielectric	-0.03079432Eh
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	-995.13975689	Eh
Nuclear Repulsion	1770.86275180	Eh
Electronic Energy	-2766.00250869	Eh
One Electron Energy	-4872.17488672	Eh
Two Electron Energy	2106.17237804	Eh
Potential Energy	-1985.92490458	Eh
Kinetic Energy	990.78514769	Eh
Virial Ratio	2.00439511
Dispersion correction	-0.018109508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07556	0.18456	0.10900
y	-9.84490	9.56738	-0.27752
z	5.66633	-6.05382	-0.38749
μ [Debye]			1.24275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13975689	Eh
Final Single Point Energy	-995.1578664
CPCM Dielectric	-0.03079432	Eh
Nuclear Repulsion	1770.8627518	Eh
Dispersion correction	-0.018109508	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License