Disulfoton_CONF687_water

Title:	Disulfoton_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384429
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF687_water
S	-0.116488	-0.197729	-1.833900
S	-4.032630	-0.959778	0.117797
S	-0.027497	1.445253	1.195497
P	0.937097	0.505867	-0.184554
O	1.674326	-0.835624	0.298994
O	2.043998	1.442732	-0.853554
C	-1.486958	-1.070827	-0.978083
C	-2.701374	-0.176588	-0.833888
C	2.245880	-0.956467	1.618971
C	2.956986	0.997272	-1.882656
C	-3.454080	-0.707440	1.829171
C	3.466943	-0.089889	1.811127
C	4.177527	1.878823	-1.836076
C	-2.709119	-1.884551	2.428339
H	-1.122425	-1.435608	-0.020276
H	-1.710775	-1.942796	-1.591128
H	-3.118449	0.049966	-1.816068
H	-2.440043	0.770807	-0.362431
H	1.480926	-0.726281	2.362808
H	2.499968	-2.010719	1.712253
H	3.229932	-0.047277	-1.725295
H	2.456052	1.078429	-2.849267
H	-2.840957	0.195045	1.844316
H	-4.346523	-0.491509	2.417901
H	3.224185	0.972838	1.799640
H	3.905711	-0.312891	2.784076
H	4.224180	-0.286492	1.051834
H	4.703713	1.780495	-0.886386
H	4.860805	1.583627	-2.632008
H	3.920241	2.927051	-1.988614
H	-1.789232	-2.106257	1.888853
H	-2.438743	-1.666042	3.463254
H	-3.323234	-2.784735	2.428985

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	P4	2.079767
S1	C7	1.836549
S2	C11	1.824060
S2	C8	1.814203
S3	P4	1.928063
P4	O5	1.605280
P4	O6	1.597031
O5	C9	1.443474
O6	C10	1.446040
C7	H15	1.087816
C7	H16	1.089150
C7	C8	1.515012
C8	H18	1.090010
C8	H17	1.090851
C9	H20	1.088444
C9	C12	1.509595
C9	H19	1.091528
C10	C13	1.506327
C10	H22	1.091723
C10	H21	1.091029
C11	H23	1.091159
C11	H24	1.090726
C11	C14	1.516430
C12	H25	1.090161
C12	H26	1.090356
C12	H27	1.090223
C13	H28	1.090161
C13	H30	1.090067
C13	H29	1.089733
C14	H31	1.089216
C14	H32	1.091741
C14	H33	1.089710

Solvation input


CPCM Dielectric	-0.02098000Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87072657	Eh
Nuclear Repulsion	1537.65338362	Eh
Electronic Energy	-3540.52411019	Eh
One Electron Energy	-5818.52940232	Eh
Two Electron Energy	2278.00529213	Eh
Potential Energy	-4000.72495270	Eh
Kinetic Energy	1997.85422613	Eh
Virial Ratio	2.00251094
Dispersion correction	-0.016135216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25321	-8.32041	1.93280
y	-4.99624	3.84463	-1.15162
z	7.40868	-7.59774	-0.18906
μ [Debye]			5.73888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87072657	Eh
Final Single Point Energy	-2002.88686178
CPCM Dielectric	-0.02098	Eh
Nuclear Repulsion	1537.65338362	Eh
Dispersion correction	-0.016135216	Eh

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