Disulfoton_CONF37_water

Title:	Disulfoton_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384480
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_CONF37_water
S	0.143675	-0.597242	-1.817532
S	-3.852500	-1.037243	0.045612
S	0.291948	1.152203	1.138097
P	1.221279	0.091119	-0.181595
O	1.862021	-1.270978	0.362970
O	2.463638	0.791796	-0.913392
C	-1.314219	-1.328435	-0.975368
C	-2.458571	-0.340532	-0.881456
C	2.362751	-1.405990	1.710692
C	2.546123	2.214817	-1.134936
C	-3.282893	-0.765806	1.751282
C	3.649467	-0.651608	1.931929
C	1.665489	2.676003	-2.268786
C	-3.430588	0.668145	2.217948
H	-1.006743	-1.699261	0.001843
H	-1.593129	-2.193122	-1.575512
H	-2.831832	-0.095961	-1.876590
H	-2.138948	0.591174	-0.414099
H	1.591888	-1.085690	2.413769
H	2.511887	-2.476724	1.839958
H	2.301385	2.738309	-0.209431
H	3.595759	2.397878	-1.358177
H	-3.883088	-1.434943	2.369242
H	-2.248161	-1.101746	1.837702
H	4.026219	-0.885882	2.927924
H	4.412763	-0.940269	1.209728
H	3.507527	0.428037	1.880354
H	1.855299	3.734019	-2.451510
H	1.880305	2.135024	-3.190055
H	0.606191	2.565713	-2.036958
H	-2.858605	1.356468	1.595844
H	-4.473583	0.982607	2.203290
H	-3.061520	0.770118	3.240145

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	1.835576
S1	P4	2.076382
S2	C8	1.813257
S2	C11	1.818637
S3	P4	1.931617
P4	O5	1.600753
P4	O6	1.603100
O5	C9	1.444061
O6	C10	1.442524
C7	C8	1.514699
C7	H15	1.089493
C7	H16	1.088874
C8	H18	1.090256
C8	H17	1.090610
C9	H20	1.088771
C9	C12	1.507871
C9	H19	1.091393
C10	H22	1.088615
C10	H21	1.091100
C10	C13	1.507921
C11	H24	1.091327
C11	H23	1.090804
C11	C14	1.515192
C12	H27	1.090156
C12	H25	1.090336
C12	H26	1.089734
C13	H30	1.089963
C13	H28	1.090327
C13	H29	1.089743
C14	H31	1.089939
C14	H33	1.091557
C14	H32	1.089468

Solvation input


CPCM Dielectric	-0.01792994Eh
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	-2002.87240335	Eh
Nuclear Repulsion	1548.13293150	Eh
Electronic Energy	-3551.00533485	Eh
One Electron Energy	-5839.67050249	Eh
Two Electron Energy	2288.66516764	Eh
Potential Energy	-4000.73461953	Eh
Kinetic Energy	1997.86221617	Eh
Virial Ratio	2.00250777
Dispersion correction	-0.016001423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34197	-0.22395	1.11802
y	5.45580	-5.35801	0.09779
z	7.93931	-7.53596	0.40334
μ [Debye]			3.03127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87240335	Eh
Final Single Point Energy	-2002.88840478
CPCM Dielectric	-0.01792994	Eh
Nuclear Repulsion	1548.1329315	Eh
Dispersion correction	-0.016001423	Eh

Report data

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