Vamidothion_CONF354_water

Title:	Vamidothion_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389870
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF354_water
S	2.165594	-1.431453	-1.410586
S	-0.958306	-0.625052	-0.535599
P	-2.271538	0.246964	0.817100
O	-3.299380	-0.853764	1.325562
O	-3.177468	1.152765	-0.132893
O	3.126287	1.237778	1.263239
O	-1.608549	0.913109	1.962464
N	1.802121	1.488439	-0.542622
C	3.327433	-0.409769	-0.451957
C	1.213077	-2.238978	-0.097056
C	0.224683	-1.366381	0.651341
C	4.480625	-0.011080	-1.371285
C	2.717427	0.836187	0.175297
C	1.091956	2.633492	-0.023608
C	-4.032943	-1.711978	0.443750
C	-2.654093	2.361572	-0.702473
H	3.714294	-1.022301	0.364751
H	1.906233	-2.673891	0.625813
H	0.695789	-3.069163	-0.580236
H	0.716811	-0.576138	1.214030
H	-0.321553	-1.993231	1.356758
H	4.130293	0.528537	-2.251147
H	5.179174	0.633991	-0.838028
H	5.026129	-0.892560	-1.704391
H	1.408090	1.015403	-1.342117
H	0.447690	3.024117	-0.805838
H	1.780636	3.424345	0.270518
H	0.473148	2.377901	0.837821
H	-3.372632	-2.202967	-0.272157
H	-4.504401	-2.469497	1.064115
H	-4.802114	-1.157512	-0.092310
H	-1.814614	2.153545	-1.366148
H	-3.458816	2.807072	-1.280681
H	-2.342710	3.058042	0.074912

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	C10	1.812387
S1	C9	1.820076
S2	P3	2.077206
S2	C11	1.832446
P3	O5	1.594889
P3	O7	1.481608
P3	O4	1.589527
O4	C15	1.432564
O5	C16	1.435116
O6	C13	1.229658
N8	C14	1.443903
N8	H25	1.009067
N8	C13	1.333651
C9	C12	1.527733
C9	H17	1.091727
C9	C13	1.522485
C10	H19	1.090989
C10	H18	1.091858
C10	C11	1.516063
C11	H21	1.090380
C11	H20	1.087793
C12	H22	1.089989
C12	H24	1.088826
C12	H23	1.090161
C14	H27	1.089146
C14	H28	1.091013
C14	H26	1.086071
C15	H29	1.090690
C15	H31	1.089228
C15	H30	1.086720
C16	H32	1.090167
C16	H33	1.086450
C16	H34	1.089200

Solvation input


CPCM Dielectric	-0.05129867Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.33220730	Eh
Nuclear Repulsion	1699.61264584	Eh
Electronic Energy	-3508.94485314	Eh
One Electron Energy	-5871.70394835	Eh
Two Electron Energy	2362.75909521	Eh
Potential Energy	-3613.54299083	Eh
Kinetic Energy	1804.21078353	Eh
Virial Ratio	2.00283860
Dispersion correction	-0.017667080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73510	-7.95118	-1.21608
y	2.33879	-3.66240	-1.32360
z	-5.30615	2.50044	-2.80571
μ [Debye]			8.46948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3322073	Eh
Final Single Point Energy	-1809.34987438
CPCM Dielectric	-0.05129867	Eh
Nuclear Repulsion	1699.61264584	Eh
Dispersion correction	-0.017667080	Eh

Report data

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