Disulfoton_CONF385_water

Title:	Disulfoton_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384477
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_CONF385_water
S	0.451240	-1.903027	-0.106912
S	-3.694193	-0.486727	-0.838475
S	0.308573	0.834762	1.949199
P	1.236956	-0.081952	0.530897
O	2.734778	-0.428622	0.969439
O	1.332265	0.715207	-0.859879
C	-1.344153	-1.595122	0.087168
C	-1.894123	-0.647043	-0.957746
C	3.610287	-1.379529	0.324849
C	1.748036	2.100598	-0.897492
C	-3.881637	0.500624	0.676036
C	3.964814	-1.035927	-1.101302
C	0.564108	2.997675	-1.149609
C	-3.363042	1.920441	0.565773
H	-1.517645	-1.242284	1.103027
H	-1.793272	-2.583536	-0.009662
H	-1.691549	-1.026563	-1.959688
H	-1.434535	0.338842	-0.889852
H	4.503827	-1.379742	0.946048
H	3.168999	-2.376711	0.392844
H	2.261139	2.378432	0.025561
H	2.473575	2.167935	-1.707298
H	-4.955309	0.500394	0.870863
H	-3.416611	-0.021864	1.513147
H	4.743596	-1.724348	-1.430582
H	3.126649	-1.144062	-1.788306
H	4.360860	-0.023799	-1.184151
H	0.908856	4.027245	-1.251074
H	0.048449	2.726538	-2.071038
H	-0.147626	2.960142	-0.325293
H	-3.847607	2.459327	-0.247472
H	-3.560493	2.460380	1.493299
H	-2.285929	1.950259	0.401732

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	2.083378
S1	C7	1.831914
S2	C8	1.811126
S2	C11	1.817620
S3	P4	1.927133
P4	O6	1.605866
P4	O5	1.598740
O5	C9	1.444381
O6	C10	1.446924
C7	H16	1.089975
C7	H15	1.089295
C7	C8	1.514320
C8	H17	1.090394
C8	H18	1.089862
C9	H20	1.092580
C9	H19	1.088256
C9	C12	1.509191
C10	C13	1.506650
C10	H21	1.092013
C10	H22	1.089370
C11	H23	1.091205
C11	C14	1.515579
C11	H24	1.090870
C12	H25	1.090344
C12	H26	1.089123
C12	H27	1.090009
C13	H28	1.090486
C13	H30	1.089711
C13	H29	1.090161
C14	H33	1.089941
C14	H32	1.091250
C14	H31	1.089297

Solvation input


CPCM Dielectric	-0.02077455Eh
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	-2002.87027671	Eh
Nuclear Repulsion	1559.56629484	Eh
Electronic Energy	-3562.43657155	Eh
One Electron Energy	-5862.39066388	Eh
Two Electron Energy	2299.95409233	Eh
Potential Energy	-4000.72359616	Eh
Kinetic Energy	1997.85331945	Eh
Virial Ratio	2.00251117
Dispersion correction	-0.017184895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26406	1.52124	1.25718
y	10.10182	-10.07243	0.02938
z	-7.14901	6.06522	-1.08379
μ [Debye]			4.21966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87027671	Eh
Final Single Point Energy	-2002.88746161
CPCM Dielectric	-0.02077455	Eh
Nuclear Repulsion	1559.56629484	Eh
Dispersion correction	-0.017184895	Eh

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