Disulfoton_CONF778_water

Title:	Disulfoton_CONF778_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384420
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_CONF778_water
S	0.158010	-1.539239	-0.003949
S	-3.759742	0.486406	0.570108
S	1.112233	1.017653	2.052037
P	1.344157	0.133671	0.356601
O	2.827264	-0.438650	0.185022
O	1.044477	1.030883	-0.943235
C	-1.440600	-0.991136	0.701468
C	-2.099789	0.135568	-0.068366
C	3.313342	-1.060682	-1.029615
C	1.341674	2.443135	-0.977032
C	-4.717316	-0.858834	-0.189915
C	3.595944	-2.521260	-0.790264
C	2.822036	2.734894	-0.963092
C	-4.988023	-0.655711	-1.666856
H	-1.280013	-0.722538	1.744745
H	-2.047761	-1.896868	0.677732
H	-2.147770	-0.084841	-1.135287
H	-1.540553	1.064023	0.046937
H	2.605036	-0.926990	-1.849313
H	4.224146	-0.526074	-1.296677
H	0.884864	2.796265	-1.899763
H	0.837774	2.933955	-0.142381
H	-4.212496	-1.808859	-0.007200
H	-5.653296	-0.894179	0.369504
H	2.688980	-3.085011	-0.571531
H	4.041602	-2.946672	-1.689793
H	4.299912	-2.663073	0.029385
H	3.342927	2.213028	-1.765979
H	2.969506	3.805124	-1.110751
H	3.285098	2.470064	-0.012237
H	-4.065406	-0.599196	-2.245154
H	-5.569089	-1.491246	-2.061248
H	-5.552880	0.259343	-1.842381

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	C7	1.831279
S1	P4	2.082203
S2	C8	1.812782
S2	C11	1.817761
S3	P4	1.926062
P4	O6	1.607598
P4	O5	1.598936
O5	C9	1.448633
O6	C10	1.443580
C7	H15	1.089202
C7	H16	1.090669
C7	C8	1.515466
C8	H18	1.089985
C8	H17	1.090506
C9	C12	1.506798
C9	H19	1.091547
C9	H20	1.089354
C10	H21	1.088489
C10	C13	1.508903
C10	H22	1.091541
C11	C14	1.515221
C11	H24	1.090989
C11	H23	1.091227
C12	H27	1.089728
C12	H25	1.090066
C12	H26	1.090293
C13	H30	1.090269
C13	H29	1.090387
C13	H28	1.090091
C14	H31	1.090342
C14	H33	1.089585
C14	H32	1.091468

Solvation input


CPCM Dielectric	-0.02371968Eh
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	-2002.87223190	Eh
Nuclear Repulsion	1520.18377730	Eh
Electronic Energy	-3523.05600920	Eh
One Electron Energy	-5783.65733205	Eh
Two Electron Energy	2260.60132285	Eh
Potential Energy	-4000.71932833	Eh
Kinetic Energy	1997.84709643	Eh
Virial Ratio	2.00251528
Dispersion correction	-0.015198340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45992	3.55268	0.09276
y	-2.14915	1.42057	-0.72858
z	-14.75352	12.21920	-2.53432
μ [Debye]			6.70679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8722319	Eh
Final Single Point Energy	-2002.88743024
CPCM Dielectric	-0.02371968	Eh
Nuclear Repulsion	1520.1837773	Eh
Dispersion correction	-0.015198340	Eh

Report data

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