Prothiofos_CONF370_water

Title:	Prothiofos_CONF370_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393861
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF370_water
Cl	-1.200968	-0.069305	-2.644726
Cl	-5.603029	0.202064	0.421181
S	1.233464	-1.545731	-0.683199
S	1.256147	0.105564	2.297202
P	1.333956	0.224063	0.378737
O	0.136204	1.088816	-0.331232
O	2.582641	0.985954	-0.252139
C	2.190378	-2.657041	0.414442
C	3.677078	-2.363635	0.496570
C	4.393623	-2.382419	-0.841764
C	-1.194570	0.857872	-0.115779
C	3.143428	2.171100	0.368608
C	-1.954554	0.316053	-1.146469
C	-1.807514	1.212595	1.075059
C	4.401807	1.828315	1.123781
C	-3.315696	0.112892	-0.989933
C	-3.166690	1.010995	1.247447
C	-3.905702	0.456375	0.215243
H	2.013057	-3.644392	-0.016396
H	1.720602	-2.641631	1.397880
H	3.842565	-1.409208	1.001492
H	4.103925	-3.125902	1.153586
H	4.237228	-3.329161	-1.362431
H	4.048431	-1.581202	-1.496400
H	5.467400	-2.253130	-0.705307
H	3.347951	2.857050	-0.452157
H	2.408528	2.645252	1.021931
H	-1.225631	1.663664	1.866541
H	5.134845	1.343845	0.478171
H	4.848559	2.746873	1.505478
H	4.195841	1.177129	1.973013
H	-3.899720	-0.306166	-1.797441
H	-3.637895	1.291363	2.178969

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720804
Cl2	C18	1.728584
S3	P5	2.066392
S3	C8	1.831805
S4	P5	1.923695
P5	O6	1.639043
P5	O7	1.593015
O6	C11	1.367741
O7	C12	1.450648
C8	H19	1.091754
C8	C9	1.517600
C8	H20	1.089990
C9	H21	1.092366
C9	H22	1.093124
C9	C10	1.518199
C10	H25	1.090107
C10	H24	1.090713
C10	H23	1.091730
C11	C13	1.390491
C11	C14	1.385505
C12	H27	1.091663
C12	H26	1.089042
C12	C15	1.507085
C13	C16	1.385094
C14	C17	1.384818
C14	H28	1.080969
C15	H30	1.090426
C15	H31	1.089798
C15	H29	1.090352
C16	H32	1.081093
C16	C18	1.385113
C17	H33	1.080913
C17	C18	1.385347

Solvation input


CPCM Dielectric	-0.01640328Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99624854	Eh
Nuclear Repulsion	2133.03505932	Eh
Electronic Energy	-4770.03130786	Eh
One Electron Energy	-7878.55497380	Eh
Two Electron Energy	3108.52366595	Eh
Potential Energy	-5268.01682961	Eh
Kinetic Energy	2631.02058107	Eh
Virial Ratio	2.00227124
Dispersion correction	-0.017834807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.55814	-41.36427	1.19387
y	-4.61454	4.75858	0.14404
z	8.79019	-8.48866	0.30152
μ [Debye]			3.15119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99624854	Eh
Final Single Point Energy	-2637.01408334
CPCM Dielectric	-0.01640328	Eh
Nuclear Repulsion	2133.03505932	Eh
Dispersion correction	-0.017834807	Eh

Report data

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