Cadusafos_CONF1042_water

Title:	Cadusafos_CONF1042_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386955
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_CONF1042_water
S	1.846925	1.135094	-0.671962
S	-0.517490	-1.153392	-0.905064
P	-0.022386	0.631858	0.045699
O	-0.823569	1.807414	-0.685659
O	-0.170690	0.542780	1.527023
C	2.844076	-0.252012	0.049560
C	-1.281284	-2.165424	0.443679
C	3.859758	0.302363	1.038511
C	-2.712238	-1.743730	0.747900
C	3.486572	-1.020355	-1.088768
C	-1.154470	-3.615216	0.003870
C	3.253429	0.953630	2.268018
C	-3.694673	-1.905850	-0.398986
C	-2.264011	1.900983	-0.617585
C	-2.726027	2.641542	0.612471
H	2.151525	-0.910909	0.579093
H	-0.665190	-2.011507	1.329035
H	4.523152	1.003406	0.524582
H	4.487841	-0.538270	1.347753
H	-3.041657	-2.349682	1.597863
H	-2.716236	-0.709669	1.099792
H	2.736800	-1.431343	-1.763906
H	4.068305	-1.851199	-0.685899
H	4.162067	-0.390367	-1.668950
H	-1.643556	-3.809847	-0.950820
H	-1.624123	-4.257095	0.751212
H	-0.110763	-3.914150	-0.084137
H	2.663062	1.834147	2.013457
H	4.036817	1.273008	2.955565
H	2.605360	0.260027	2.805667
H	-3.801319	-2.947606	-0.703191
H	-3.391915	-1.332470	-1.276641
H	-4.682735	-1.552495	-0.103995
H	-2.706477	0.903003	-0.669455
H	-2.554338	2.431966	-1.522719
H	-2.264728	3.626598	0.682268
H	-3.805534	2.783825	0.551226
H	-2.515576	2.091824	1.529180

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	2.064608
S1	C6	1.854445
S2	P3	2.082353
S2	C7	1.851134
P3	O5	1.491392
P3	O4	1.599597
O4	C14	1.445082
C6	H16	1.092784
C6	C10	1.516226
C6	C8	1.522158
C7	H17	1.089549
C7	C11	1.520332
C7	C9	1.522500
C8	H18	1.093470
C8	C12	1.517719
C8	H19	1.093976
C9	H20	1.094592
C9	C13	1.518818
C9	H21	1.092303
C10	H23	1.091338
C10	H24	1.090775
C10	H22	1.089440
C11	H26	1.091376
C11	H25	1.090192
C11	H27	1.089234
C12	H30	1.090938
C12	H29	1.090147
C12	H28	1.090250
C13	H32	1.091194
C13	H33	1.090021
C13	H31	1.090491
C14	H35	1.088807
C14	H34	1.092900
C14	C15	1.508285
C15	H37	1.090564
C15	H38	1.089420
C15	H36	1.089956

Solvation input


CPCM Dielectric	-0.02599905Eh
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	-1683.31574122	Eh
Nuclear Repulsion	1584.78306675	Eh
Electronic Energy	-3268.09880797	Eh
One Electron Energy	-5467.66279092	Eh
Two Electron Energy	2199.56398295	Eh
Potential Energy	-3361.86264684	Eh
Kinetic Energy	1678.54690563	Eh
Virial Ratio	2.00284105
Dispersion correction	-0.018724904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18578	4.60588	-0.57990
y	-10.51300	9.18699	-1.32601
z	7.11625	-7.55448	-0.43823
μ [Debye]			3.84360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31574122	Eh
Final Single Point Energy	-1683.33446612
CPCM Dielectric	-0.02599905	Eh
Nuclear Repulsion	1584.78306675	Eh
Dispersion correction	-0.018724904	Eh

Report data

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