Disulfoton_CONF154_gas

Title:	Disulfoton_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384805
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_CONF154_gas
S	0.286418	-0.839295	-1.579245
S	-3.587274	-1.439043	0.514301
S	0.019778	1.648670	0.719167
P	1.151464	0.303469	-0.043494
O	1.716939	-0.714243	1.045632
O	2.502562	0.769809	-0.776823
C	-1.480657	-0.749616	-1.124593
C	-1.829886	-1.575453	0.098077
C	2.600845	-1.799908	0.736097
C	2.466116	1.817258	-1.757653
C	-3.597050	0.166095	1.368580
C	4.032231	-1.453445	1.074788
C	2.922074	3.127020	-1.159485
C	-5.013967	0.490807	1.806564
H	-2.015435	-1.114083	-2.001756
H	-1.733151	0.301086	-0.987744
H	-1.236302	-1.271523	0.961768
H	-1.625433	-2.631172	-0.083230
H	2.254363	-2.640395	1.337923
H	2.503639	-2.095564	-0.312221
H	3.126859	1.497365	-2.563691
H	1.461447	1.912335	-2.178847
H	-2.928750	0.113164	2.229195
H	-3.214050	0.944209	0.707692
H	4.409611	-0.646840	0.449498
H	4.128277	-1.156041	2.118337
H	4.664236	-2.327951	0.916372
H	3.925909	3.045165	-0.743943
H	2.940324	3.895315	-1.933302
H	2.244038	3.453826	-0.372461
H	-5.407346	-0.270931	2.479525
H	-5.033914	1.444689	2.333532
H	-5.686977	0.566587	0.952741

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	2.100654
S1	C7	1.826829
S2	C8	1.811150
S2	C11	1.818339
S3	P4	1.916228
P4	O6	1.606459
P4	O5	1.594269
O5	C9	1.433796
O6	C10	1.435446
C7	C8	1.516209
C7	H15	1.090064
C7	H16	1.089245
C8	H17	1.091182
C8	H18	1.090512
C9	H20	1.093541
C9	C12	1.511163
C9	H19	1.090258
C10	C13	1.510357
C10	H22	1.093528
C10	H21	1.090234
C11	H23	1.090910
C11	C14	1.518197
C11	H24	1.090378
C12	H26	1.089343
C12	H25	1.088124
C12	H27	1.090544
C13	H28	1.089523
C13	H30	1.089010
C13	H29	1.090598
C14	H33	1.089816
C14	H32	1.089947
C14	H31	1.089894

Total SCF energy

	Value	Units
Total Energy	-2002.86571473	Eh
Nuclear Repulsion	1528.75878804	Eh
Electronic Energy	-3531.62450278	Eh
One Electron Energy	-5800.46442619	Eh
Two Electron Energy	2268.83992341	Eh
Potential Energy	-4000.75549223	Eh
Kinetic Energy	1997.88977750	Eh
Virial Ratio	2.00249060
Dispersion correction	-0.014918289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.61249	-0.62499	0.98750
y	2.98525	-3.16370	-0.17845
z	2.68265	-3.26129	-0.57864
μ [Debye]			2.94435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86571473	Eh
Final Single Point Energy	-2002.88063302
Nuclear Repulsion	1528.75878804	Eh
Dispersion correction	-0.014918289	Eh

Report data

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