Disulfoton_CONF282_gas

Title:	Disulfoton_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384786
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_CONF282_gas
S	0.265486	-1.167885	-1.168952
S	-2.751756	0.540237	-0.755464
S	0.541182	0.434420	1.848039
P	1.309960	0.137609	0.106103
O	2.804196	-0.427744	0.078654
O	1.583440	1.412872	-0.811584
C	-1.169003	-1.719877	-0.199959
C	-2.487924	-1.245927	-0.787158
C	3.325725	-1.247476	1.125988
C	0.513132	2.285389	-1.193741
C	-3.100738	0.825124	1.003026
C	2.724963	-2.636005	1.153073
C	1.113700	3.488098	-1.878663
C	-4.443744	0.288436	1.461023
H	-1.040397	-1.388523	0.831320
H	-1.138621	-2.810943	-0.199792
H	-3.308326	-1.750758	-0.270962
H	-2.563942	-1.536014	-1.836269
H	4.396343	-1.295511	0.929737
H	3.181522	-0.748696	2.087110
H	-0.172030	1.750411	-1.854550
H	-0.053495	2.581479	-0.306479
H	-2.277418	0.437105	1.603060
H	-3.066161	1.909954	1.112945
H	1.677051	-2.614122	1.452012
H	2.797190	-3.123262	0.181766
H	3.261822	-3.245229	1.881179
H	0.315917	4.161839	-2.190818
H	1.777102	4.037102	-1.211266
H	1.677135	3.201796	-2.766192
H	-5.258634	0.717908	0.880012
H	-4.503506	-0.795984	1.366785
H	-4.610471	0.528398	2.512549

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	2.102619
S1	C7	1.816976
S2	C11	1.815279
S2	C8	1.805822
S3	P4	1.927033
P4	O6	1.594753
P4	O5	1.597848
O5	C9	1.428587
O6	C10	1.432791
C7	H16	1.091489
C7	C8	1.519534
C7	H15	1.090812
C8	H18	1.091129
C8	H17	1.092873
C9	C12	1.513163
C9	H19	1.089516
C9	H20	1.092397
C10	C13	1.508744
C10	H21	1.091933
C10	H22	1.093604
C11	H23	1.090163
C11	H24	1.090933
C11	C14	1.517056
C12	H25	1.089937
C12	H27	1.090647
C12	H26	1.089070
C13	H29	1.089462
C13	H30	1.089558
C13	H28	1.089874
C14	H32	1.090146
C14	H31	1.089066
C14	H33	1.091369

Total SCF energy

	Value	Units
Total Energy	-2002.86361058	Eh
Nuclear Repulsion	1572.47406751	Eh
Electronic Energy	-3575.33767809	Eh
One Electron Energy	-5888.21696422	Eh
Two Electron Energy	2312.87928613	Eh
Potential Energy	-4000.77521407	Eh
Kinetic Energy	1997.91160349	Eh
Virial Ratio	2.00247859
Dispersion correction	-0.016124891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.22949	8.89281	-0.33668
y	-0.96626	0.34290	-0.62336
z	3.74311	-3.62500	0.11811
μ [Debye]			1.82564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86361058	Eh
Final Single Point Energy	-2002.87973547
Nuclear Repulsion	1572.47406751	Eh
Dispersion correction	-0.016124891	Eh

Report data

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