Isoxathion_CONF25_octanol

Title:	Isoxathion_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382794
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF25_octanol
S	-1.755996	-1.253009	1.553633
P	-2.144798	-0.340179	-0.083790
O	-1.029887	-0.515133	-1.265485
O	-2.259591	1.240582	-0.044405
O	-3.438615	-0.765878	-0.893142
O	2.335097	-0.723106	-1.498419
N	1.073643	-1.050326	-1.884759
C	2.302302	0.114441	-0.456595
C	3.572172	0.571803	0.087249
C	0.294352	-0.400892	-1.074283
C	1.008147	0.369054	-0.129530
C	-2.829125	1.943840	1.082182
C	-3.797877	-2.158429	-1.070493
C	4.769778	0.350112	-0.595213
C	3.596332	1.243233	1.310819
C	5.967212	0.794555	-0.057858
C	4.796492	1.685270	1.841034
C	-4.319725	1.744435	1.195090
C	-4.897589	-2.550458	-0.118059
C	5.985637	1.461287	1.159382
H	0.628858	1.012761	0.645505
H	-2.317167	1.631525	1.994585
H	-2.586654	2.989245	0.901088
H	-4.120331	-2.244045	-2.107051
H	-2.923211	-2.799919	-0.944296
H	4.777594	-0.161073	-1.548867
H	2.677185	1.415135	1.856644
H	-4.581827	0.716218	1.448225
H	-4.698720	2.382991	1.993887
H	-4.833619	2.020835	0.274458
H	-5.782007	-1.926712	-0.248848
H	-5.185749	-3.583896	-0.313817
H	-4.572000	-2.484636	0.919599
H	6.890175	0.618982	-0.594843
H	4.803263	2.202201	2.791649
H	6.923465	1.804964	1.576197

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	1.914570
P2	O3	1.634025
P2	O4	1.585413
P2	O5	1.584371
O3	C10	1.342840
O4	C12	1.445039
O5	C13	1.449041
O6	N7	1.359264
O6	C8	1.337145
N7	C10	1.298434
C8	C9	1.455169
C8	C11	1.358910
C9	C14	1.396124
C9	C15	1.395896
C10	C11	1.412402
C11	H21	1.076521
C12	C18	1.508111
C12	H23	1.088328
C12	H22	1.091843
C13	H24	1.088926
C13	H25	1.092005
C13	C19	1.506713
C14	H26	1.082048
C14	C16	1.385687
C15	C17	1.384525
C15	H27	1.082731
C16	H34	1.082146
C16	C20	1.388000
C17	H35	1.082096
C17	C20	1.388843
C18	H28	1.090873
C18	H29	1.090627
C18	H30	1.089976
C19	H32	1.090574
C19	H33	1.089530
C19	H31	1.090119
C20	H36	1.082298

Solvation input


CPCM Dielectric	-0.02392335Eh
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	-1600.38793975	Eh
Nuclear Repulsion	1862.78147897	Eh
Electronic Energy	-3463.16941872	Eh
One Electron Energy	-5899.12726623	Eh
Two Electron Energy	2435.95784750	Eh
Potential Energy	-3195.66662863	Eh
Kinetic Energy	1595.27868888	Eh
Virial Ratio	2.00320273
Dispersion correction	-0.015638027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27751	11.70848	-0.56904
y	4.23471	-2.76325	1.47146
z	7.69377	-6.45974	1.23402
μ [Debye]			5.09109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38793975	Eh
Final Single Point Energy	-1600.40357778
CPCM Dielectric	-0.02392335	Eh
Nuclear Repulsion	1862.78147897	Eh
Dispersion correction	-0.015638027	Eh

Report data

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