Cadusafos_CONF907_water

Title:	Cadusafos_CONF907_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386873
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_CONF907_water
S	1.473721	0.048289	-0.913314
S	-1.763531	-0.621143	-0.745107
P	-0.221500	0.358030	0.234777
O	-0.570640	1.892405	-0.066861
O	-0.059002	-0.003205	1.671288
C	2.822956	0.347574	0.317753
C	-1.743269	-2.291781	0.050973
C	2.906347	1.814713	0.719986
C	-3.099666	-2.916613	-0.270743
C	4.091492	-0.172006	-0.339606
C	-0.565705	-3.116953	-0.427130
C	3.933861	2.060152	1.816904
C	-3.291956	-4.264011	0.411438
C	-1.692513	2.537170	0.582867
C	-1.397749	4.010498	0.682792
H	2.588201	-0.267943	1.187631
H	-1.676942	-2.120556	1.126561
H	1.934744	2.157370	1.079414
H	3.141351	2.416424	-0.161908
H	-3.891738	-2.237245	0.052032
H	-3.203892	-3.032710	-1.353385
H	4.923211	-0.109701	0.361632
H	4.355493	0.412909	-1.221836
H	3.994371	-1.216612	-0.635222
H	-0.561243	-4.086881	0.071371
H	0.386085	-2.637627	-0.202369
H	-0.613909	-3.288463	-1.503325
H	4.951106	1.842357	1.491810
H	3.725352	1.448767	2.696906
H	3.910204	3.103859	2.130409
H	-2.613054	-5.023805	0.024734
H	-4.307609	-4.625298	0.251470
H	-3.134361	-4.189484	1.488983
H	-1.853776	2.108339	1.573342
H	-2.586805	2.355755	-0.014553
H	-2.248142	4.512401	1.144661
H	-0.519115	4.201304	1.299227
H	-1.241180	4.456129	-0.299999

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	2.070707
S1	C6	1.850819
S2	C7	1.850726
S2	P3	2.072875
P3	O5	1.490121
P3	O4	1.602246
O4	C14	1.447918
C6	H16	1.091173
C6	C10	1.520285
C6	C8	1.523562
C7	C9	1.527655
C7	C11	1.515305
C7	H17	1.091149
C8	H19	1.093170
C8	H18	1.091153
C8	C12	1.522910
C9	H20	1.092292
C9	H21	1.093826
C9	C13	1.522441
C10	H23	1.090941
C10	H24	1.089965
C10	H22	1.089667
C11	H25	1.090543
C11	H27	1.090841
C11	H26	1.089117
C12	H28	1.089912
C12	H30	1.090032
C12	H29	1.091637
C13	H31	1.089832
C13	H33	1.091556
C13	H32	1.089802
C14	H34	1.091303
C14	C15	1.505844
C14	H35	1.090679
C15	H36	1.090137
C15	H38	1.090403
C15	H37	1.090136

Solvation input


CPCM Dielectric	-0.02412418Eh
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	-1683.31657726	Eh
Nuclear Repulsion	1543.15996437	Eh
Electronic Energy	-3226.47654163	Eh
One Electron Energy	-5384.58436013	Eh
Two Electron Energy	2158.10781849	Eh
Potential Energy	-3361.85581959	Eh
Kinetic Energy	1678.53924233	Eh
Virial Ratio	2.00284613
Dispersion correction	-0.016588226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09913	-5.22306	-0.12394
y	-3.49172	3.43371	-0.05801
z	7.27193	-7.40176	-0.12983
μ [Debye]			0.47946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31657726	Eh
Final Single Point Energy	-1683.33316549
CPCM Dielectric	-0.02412418	Eh
Nuclear Repulsion	1543.15996437	Eh
Dispersion correction	-0.016588226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License