Disulfoton_CONF6_gas

Title:	Disulfoton_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384743
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_CONF6_gas
S	0.626846	-1.263848	-1.122955
S	-3.694171	-0.332612	-0.627089
S	0.360499	0.041023	2.013633
P	1.221583	0.154102	0.304843
O	2.814671	-0.026570	0.255214
O	1.031433	1.585369	-0.379964
C	-1.149822	-1.398387	-0.713236
C	-1.958482	-0.181317	-1.120131
C	3.532693	-0.817572	1.210559
C	1.601024	1.924614	-1.651227
C	-3.580874	0.073295	1.141770
C	3.368629	-2.303538	0.986051
C	0.571491	2.661544	-2.473100
C	-3.295973	1.535871	1.425517
H	-1.223661	-1.595816	0.355738
H	-1.496018	-2.286129	-1.242513
H	-1.950015	-0.065486	-2.204883
H	-1.540783	0.733637	-0.700400
H	4.573698	-0.518839	1.091058
H	3.215399	-0.541905	2.218702
H	2.479079	2.545585	-1.466420
H	1.933117	1.030828	-2.185740
H	-4.549596	-0.217801	1.551059
H	-2.834505	-0.564248	1.618490
H	4.024130	-2.843348	1.670128
H	2.347067	-2.629448	1.177676
H	3.634916	-2.587804	-0.031407
H	1.018525	2.990899	-3.411267
H	-0.275018	2.018546	-2.712654
H	0.199126	3.542188	-1.950893
H	-3.314051	1.719303	2.500905
H	-2.307727	1.830195	1.073901
H	-4.036912	2.180663	0.955077

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	2.098309
S1	C7	1.828256
S2	C11	1.818367
S2	C8	1.810690
S3	P4	1.916824
P4	O5	1.604068
P4	O6	1.598012
O5	C9	1.433152
O6	C10	1.433747
C7	H16	1.089987
C7	C8	1.516824
C7	H15	1.089558
C8	H17	1.090952
C8	H18	1.089857
C9	H20	1.092255
C9	C12	1.511759
C9	H19	1.089593
C10	H21	1.091210
C10	H22	1.093089
C10	C13	1.509463
C11	C14	1.516842
C11	H24	1.091233
C11	H23	1.091181
C12	H26	1.089278
C12	H27	1.089466
C12	H25	1.090430
C13	H28	1.090170
C13	H29	1.089683
C13	H30	1.089445
C14	H33	1.089064
C14	H32	1.089445
C14	H31	1.091070

Total SCF energy

	Value	Units
Total Energy	-2002.86595738	Eh
Nuclear Repulsion	1562.46030175	Eh
Electronic Energy	-3565.32625913	Eh
One Electron Energy	-5867.82967648	Eh
Two Electron Energy	2302.50341735	Eh
Potential Energy	-4000.75734602	Eh
Kinetic Energy	1997.89138865	Eh
Virial Ratio	2.00248991
Dispersion correction	-0.016795241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14781	2.14395	0.99613
y	4.21998	-4.21190	0.00808
z	-1.86145	1.31187	-0.54959
μ [Debye]			2.89184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86595738	Eh
Final Single Point Energy	-2002.88275262
Nuclear Repulsion	1562.46030175	Eh
Dispersion correction	-0.016795241	Eh

Report data

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