Cadusafos_CONF1053_water

Title:	Cadusafos_CONF1053_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386954
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_CONF1053_water
S	1.495543	1.106821	-0.573789
S	-0.820514	-1.226071	-0.676350
P	-0.297747	0.523798	0.289212
O	-1.346398	1.568860	-0.322529
O	-0.272643	0.446114	1.777442
C	2.735694	0.361985	0.584588
C	-2.306069	-1.724286	0.326706
C	4.054187	1.074708	0.290098
C	-3.352305	-2.300799	-0.621763
C	2.810424	-1.142537	0.419685
C	-1.887186	-2.668008	1.436973
C	5.172456	0.638648	1.227356
C	-2.935492	-3.560803	-1.363739
C	-1.410859	2.930924	0.161421
C	-2.844898	3.387936	0.102849
H	2.410019	0.618727	1.593606
H	-2.716132	-0.810449	0.759217
H	3.906592	2.152368	0.387941
H	4.350357	0.888094	-0.746092
H	-4.239019	-2.512570	-0.017453
H	-3.645409	-1.529148	-1.336210
H	3.522548	-1.562991	1.130920
H	3.134150	-1.413693	-0.585808
H	1.851047	-1.622376	0.609196
H	-1.192780	-2.185545	2.122808
H	-1.407752	-3.567665	1.052548
H	-2.765683	-2.972859	2.009640
H	4.880659	0.748604	2.273102
H	6.058744	1.252359	1.066332
H	5.463895	-0.399187	1.068230
H	-3.742003	-3.898800	-2.014369
H	-2.702975	-4.380289	-0.683528
H	-2.061654	-3.396250	-1.997633
H	-0.774586	3.546314	-0.476017
H	-1.028496	2.992558	1.181808
H	-3.243885	3.326295	-0.909696
H	-3.478718	2.798960	0.765558
H	-2.901965	4.428926	0.420608

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	C6	1.853265
S1	P3	2.073783
S2	P3	2.065826
S2	C7	1.860434
P3	O5	1.490468
P3	O4	1.601890
O4	C14	1.446921
C6	H16	1.090916
C6	C10	1.515376
C6	C8	1.527456
C7	H17	1.091016
C7	C9	1.525310
C7	C11	1.516169
C8	H18	1.092112
C8	H19	1.093724
C8	C12	1.522868
C9	H20	1.093755
C9	C13	1.520484
C9	H21	1.091691
C10	H23	1.090569
C10	H22	1.090760
C10	H24	1.089295
C11	H25	1.088733
C11	H26	1.089506
C11	H27	1.092080
C12	H29	1.089989
C12	H28	1.091247
C12	H30	1.089660
C13	H32	1.090096
C13	H31	1.089964
C13	H33	1.092013
C14	H35	1.091416
C14	C15	1.506240
C14	H34	1.090814
C15	H36	1.090063
C15	H38	1.089903
C15	H37	1.089864

Solvation input


CPCM Dielectric	-0.02438395Eh
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	-1683.31603446	Eh
Nuclear Repulsion	1541.89716372	Eh
Electronic Energy	-3225.21319818	Eh
One Electron Energy	-5382.08893894	Eh
Two Electron Energy	2156.87574076	Eh
Potential Energy	-3361.85069900	Eh
Kinetic Energy	1678.53466455	Eh
Virial Ratio	2.00284854
Dispersion correction	-0.016479540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94148	-1.07349	-0.13201
y	-7.54772	7.67730	0.12958
z	4.65495	-4.90277	-0.24783
μ [Debye]			0.78605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31603446	Eh
Final Single Point Energy	-1683.332514
CPCM Dielectric	-0.02438395	Eh
Nuclear Repulsion	1541.89716372	Eh
Dispersion correction	-0.016479540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License