Isoxathion_CONF64_water

Title:	Isoxathion_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382708
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_CONF64_water
S	-2.080876	-1.963604	1.362790
P	-2.305456	-0.561307	0.085022
O	-0.947516	-0.178489	-0.765788
O	-2.804623	0.796643	0.717781
O	-3.271864	-0.792518	-1.150562
O	1.634295	0.913123	1.173772
N	0.301879	0.696379	0.980864
C	2.330450	0.516878	0.097403
C	3.775387	0.677474	0.118309
C	0.219143	0.165175	-0.201911
C	1.471143	0.022289	-0.830658
C	-3.033246	2.021900	-0.025996
C	-3.477035	-2.090810	-1.757989
C	4.505897	0.413007	-1.041456
C	4.445867	1.088223	1.271811
C	5.882704	0.554120	-1.046849
C	5.824960	1.225774	1.259289
C	-4.510261	2.265624	-0.191315
C	-4.701523	-2.758096	-1.187806
C	6.546894	0.959067	0.104098
H	1.681472	-0.388131	-1.803443
H	-2.567382	2.807688	0.566059
H	-2.526435	1.989117	-0.991228
H	-3.592470	-1.893136	-2.821787
H	-2.590160	-2.712946	-1.628155
H	3.998587	0.100756	-1.945056
H	3.903159	1.295582	2.184342
H	-5.020564	2.289447	0.771245
H	-4.656349	3.234242	-0.669731
H	-4.978943	1.508261	-0.818557
H	-4.572299	-2.998892	-0.133554
H	-5.585358	-2.130370	-1.298924
H	-4.883241	-3.688781	-1.725825
H	6.438122	0.348159	-1.951915
H	6.336970	1.542030	2.158140
H	7.623113	1.068974	0.098985

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	1.910383
P2	O3	1.647552
P2	O4	1.579107
P2	O5	1.585582
O3	C10	1.340580
O4	C12	1.451457
O5	C13	1.447973
O6	N7	1.363644
O6	C8	1.341720
N7	C10	1.299223
C8	C9	1.453985
C8	C11	1.358059
C9	C15	1.396003
C9	C14	1.395938
C10	C11	1.408277
C11	H21	1.076566
C12	H22	1.088587
C12	C18	1.506089
C12	H23	1.090690
C13	H25	1.091081
C13	H24	1.088148
C13	C19	1.506569
C14	C16	1.384030
C14	H26	1.082293
C15	C17	1.385992
C15	H27	1.081777
C16	H34	1.081690
C16	C20	1.389176
C17	H35	1.081714
C17	C20	1.388088
C18	H29	1.090158
C18	H30	1.089355
C18	H28	1.089724
C19	H32	1.089748
C19	H31	1.089095
C19	H33	1.090257
C20	H36	1.081829

Solvation input


CPCM Dielectric	-0.03198527Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37812668	Eh
Nuclear Repulsion	1845.72266890	Eh
Electronic Energy	-3446.10079558	Eh
One Electron Energy	-5865.79771246	Eh
Two Electron Energy	2419.69691688	Eh
Potential Energy	-3195.65623337	Eh
Kinetic Energy	1595.27810669	Eh
Virial Ratio	2.00319695
Dispersion correction	-0.015007315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28699	9.04937	0.76238
y	2.59933	-1.95143	0.64790
z	-9.87783	6.98428	-2.89355
μ [Debye]			7.78207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37812668	Eh
Final Single Point Energy	-1600.39313399
CPCM Dielectric	-0.03198527	Eh
Nuclear Repulsion	1845.7226689	Eh
Dispersion correction	-0.015007315	Eh

Report data

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