Phoxim_CONF86_octanol

Title:	Phoxim_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395811
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF86_octanol
S	-2.006161	0.593727	2.118436
P	-1.883701	0.441941	0.215264
O	-2.088211	-0.998208	-0.420576
O	-2.763948	1.406213	-0.683533
O	-0.458525	0.934837	-0.463221
N	0.573607	0.136818	-0.082803
N	1.848400	2.551256	-2.146283
C	-2.253849	-2.218330	0.332978
C	-4.063663	1.870622	-0.261493
C	2.916380	-0.247129	-0.263143
C	-0.931964	-2.836854	0.708421
C	-5.103238	0.779366	-0.297775
C	4.113881	0.064831	-0.902998
C	2.885737	-1.283815	0.673016
C	1.691521	0.500662	-0.573374
C	5.265211	-0.652802	-0.613507
C	4.036871	-1.994598	0.955768
C	5.230478	-1.681593	0.314354
C	1.770028	1.644122	-1.444971
H	-2.863245	-2.024519	1.217292
H	-2.820579	-2.873910	-0.326555
H	-3.983045	2.308679	0.735337
H	-4.309338	2.668543	-0.959712
H	-0.302827	-3.003271	-0.166031
H	-0.386787	-2.222264	1.423930
H	-1.117845	-3.805206	1.175084
H	-5.161846	0.312372	-1.280934
H	-4.915411	0.004664	0.447431
H	-6.078252	1.214765	-0.075329
H	4.163173	0.864678	-1.631429
H	1.964953	-1.532553	1.183387
H	6.190223	-0.402304	-1.115523
H	4.004618	-2.794864	1.683352
H	6.130046	-2.238862	0.541050

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.913139
P2	O4	1.585084
P2	O5	1.653607
P2	O3	1.587497
O3	C8	1.443599
O4	C9	1.443278
O5	N6	1.358988
N6	C15	1.273881
N7	C19	1.149292
C8	H21	1.089014
C8	H20	1.091301
C8	C11	1.506954
C9	H22	1.091816
C9	H23	1.088368
C9	C12	1.507605
C10	C13	1.393105
C10	C15	1.468235
C10	C14	1.397158
C11	H25	1.089446
C11	H26	1.090886
C11	H24	1.090034
C12	H29	1.090737
C12	H28	1.091226
C12	H27	1.090009
C13	H30	1.082957
C13	C16	1.387214
C14	H31	1.081754
C14	C17	1.382125
C15	C19	1.439912
C16	H32	1.081858
C16	C18	1.385837
C17	H33	1.082056
C17	C18	1.390713
C18	H34	1.082203

Solvation input


CPCM Dielectric	-0.02204825Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.16027208	Eh
Nuclear Repulsion	1728.06873551	Eh
Electronic Energy	-3269.22900759	Eh
One Electron Energy	-5549.01380394	Eh
Two Electron Energy	2279.78479635	Eh
Potential Energy	-3077.44874508	Eh
Kinetic Energy	1536.28847300	Eh
Virial Ratio	2.00317115
Dispersion correction	-0.015542238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38285	7.17521	-0.20764
y	-13.30858	11.15418	-2.15440
z	2.17910	-1.87401	0.30510
μ [Debye]			5.55581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16027208	Eh
Final Single Point Energy	-1541.17581431
CPCM Dielectric	-0.02204825	Eh
Nuclear Repulsion	1728.06873551	Eh
Dispersion correction	-0.015542238	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License