Cadusafos_CONF946_water

Title:	Cadusafos_CONF946_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386867
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF946_water
S	1.379662	-0.432941	0.184788
S	-1.729256	-0.968554	1.080313
P	-0.343329	0.533501	0.785696
O	-0.752077	1.332046	-0.544952
O	-0.240972	1.371282	2.012773
C	2.513526	1.032072	0.002097
C	-1.933053	-1.719704	-0.604701
C	3.340245	0.852113	-1.266346
C	-1.840887	-3.234759	-0.474498
C	3.334436	1.190300	1.267033
C	-3.251530	-1.261916	-1.196142
C	4.227456	-0.382471	-1.296888
C	-0.471137	-3.749282	-0.068417
C	-1.760230	2.368088	-0.483155
C	-1.123799	3.726717	-0.329358
H	1.883668	1.913283	-0.132308
H	-1.106612	-1.364880	-1.223764
H	3.960548	1.748024	-1.363332
H	2.669033	0.847632	-2.127345
H	-2.605771	-3.590632	0.221496
H	-2.106859	-3.647474	-1.451668
H	4.013183	2.038833	1.158325
H	3.933367	0.305969	1.482578
H	2.695649	1.381888	2.128034
H	-3.298774	-0.177964	-1.290607
H	-4.094909	-1.588297	-0.586661
H	-3.371916	-1.690949	-2.192348
H	4.942932	-0.394960	-0.474278
H	4.798556	-0.411882	-2.224972
H	3.647362	-1.306680	-1.249949
H	-0.465762	-4.838859	-0.033050
H	-0.174544	-3.387150	0.916463
H	0.293583	-3.438767	-0.781993
H	-2.468701	2.169293	0.324439
H	-2.307503	2.295871	-1.421407
H	-1.899656	4.491868	-0.365497
H	-0.603030	3.824056	0.622414
H	-0.419019	3.927926	-1.136073

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	P3	2.064897
S1	C6	1.861528
S2	C7	1.856080
S2	P3	2.064888
P3	O5	1.489319
P3	O4	1.604797
O4	C14	1.446919
C6	C8	1.524729
C6	H16	1.091475
C6	C10	1.516243
C7	C11	1.515834
C7	H17	1.091853
C7	C9	1.523430
C8	H19	1.091726
C8	H18	1.094001
C8	C12	1.520616
C9	C13	1.518503
C9	H20	1.093664
C9	H21	1.093589
C10	H22	1.092027
C10	H24	1.089072
C10	H23	1.089596
C11	H25	1.089086
C11	H26	1.090541
C11	H27	1.091324
C12	H28	1.090298
C12	H29	1.090119
C12	H30	1.092188
C13	H31	1.090164
C13	H32	1.090457
C13	H33	1.091058
C14	H35	1.088595
C14	C15	1.508168
C14	H34	1.092547
C15	H38	1.089949
C15	H36	1.090283
C15	H37	1.089287

Solvation input


CPCM Dielectric	-0.02854031Eh
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	-1683.31615995	Eh
Nuclear Repulsion	1578.15310601	Eh
Electronic Energy	-3261.46926596	Eh
One Electron Energy	-5454.19916167	Eh
Two Electron Energy	2192.72989571	Eh
Potential Energy	-3361.86120748	Eh
Kinetic Energy	1678.54504754	Eh
Virial Ratio	2.00284241
Dispersion correction	-0.018226304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21571	-7.35588	-0.14017
y	-1.21815	1.12987	-0.08828
z	-13.03148	10.47135	-2.56013
μ [Debye]			6.52094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31615995	Eh
Final Single Point Energy	-1683.33438625
CPCM Dielectric	-0.02854031	Eh
Nuclear Repulsion	1578.15310601	Eh
Dispersion correction	-0.018226304	Eh

Report data

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