Isoxathion_CONF35_water

Title:	Isoxathion_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382722
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_CONF35_water
S	-1.808650	0.627534	1.768180
P	-2.329916	0.308436	-0.046679
O	-1.195130	0.561192	-1.201131
O	-3.394764	1.275816	-0.708604
O	-2.881688	-1.142328	-0.392005
O	1.922623	-0.715219	-1.585838
N	0.606321	-0.632789	-1.920839
C	2.190487	0.083693	-0.540991
C	3.554085	0.129239	-0.037805
C	0.099937	0.214781	-1.076162
C	1.049890	0.717759	-0.165035
C	-4.489246	1.847922	0.039615
C	-2.682320	-2.311955	0.431622
C	3.834331	0.894344	1.096208
C	4.586037	-0.576330	-0.659350
C	5.121987	0.950571	1.600198
C	5.873172	-0.515190	-0.148607
C	-5.516011	0.822914	0.451235
C	-1.311319	-2.912228	0.251212
C	6.145883	0.245987	0.979789
H	0.904457	1.437533	0.620604
H	-4.089560	2.377668	0.905993
H	-4.920923	2.584124	-0.634898
H	-2.867942	-2.055612	1.475619
H	-3.457673	-3.005580	0.112500
H	3.044949	1.445756	1.590481
H	4.396050	-1.174427	-1.540610
H	-5.127485	0.121411	1.190350
H	-6.360498	1.340949	0.905983
H	-5.889323	0.261582	-0.404771
H	-1.110588	-3.148130	-0.793250
H	-0.525588	-2.252401	0.621233
H	-1.257232	-3.840344	0.820557
H	5.325948	1.545130	2.480583
H	6.666585	-1.066232	-0.635512
H	7.151745	0.289499	1.375848

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	1.915008
P2	O4	1.583626
P2	O3	1.638409
P2	O5	1.590100
O3	C10	1.346409
O4	C12	1.443963
O5	C13	1.444346
O6	N7	1.360761
O6	C8	1.342280
N7	C10	1.299338
C8	C9	1.454191
C8	C11	1.358066
C9	C15	1.396091
C9	C14	1.396391
C10	C11	1.409095
C11	H21	1.075386
C12	C18	1.508084
C12	H23	1.087799
C12	H22	1.091325
C13	C19	1.507488
C13	H24	1.090916
C13	H25	1.088176
C14	C16	1.383917
C14	H26	1.082352
C15	H27	1.081866
C15	C17	1.386114
C16	H34	1.081748
C16	C20	1.389140
C17	H35	1.081771
C17	C20	1.388178
C18	H29	1.090098
C18	H28	1.090573
C18	H30	1.089588
C19	H32	1.090716
C19	H33	1.090174
C19	H31	1.089423
C20	H36	1.081903

Solvation input


CPCM Dielectric	-0.02602929Eh
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	-1600.37665581	Eh
Nuclear Repulsion	1877.90726056	Eh
Electronic Energy	-3478.28391637	Eh
One Electron Energy	-5929.72853646	Eh
Two Electron Energy	2451.44462009	Eh
Potential Energy	-3195.65027234	Eh
Kinetic Energy	1595.27361653	Eh
Virial Ratio	2.00319885
Dispersion correction	-0.016226668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69839	5.61200	-0.08639
y	-5.58841	5.66900	0.08060
z	7.46858	-5.91610	1.55248
μ [Debye]			3.95750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37665581	Eh
Final Single Point Energy	-1600.39288248
CPCM Dielectric	-0.02602929	Eh
Nuclear Repulsion	1877.90726056	Eh
Dispersion correction	-0.016226668	Eh

Report data

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