Cadusafos_CONF233_water

Title:	Cadusafos_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386934
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_CONF233_water
S	1.289423	0.039393	-0.728978
S	-1.876991	-0.632775	-0.656580
P	-0.378548	0.211020	0.499600
O	-0.842205	1.737345	0.585592
O	-0.180621	-0.337688	1.868000
C	2.716276	0.032480	0.452347
C	-1.329654	-2.404749	-0.700290
C	3.376541	1.399329	0.544903
C	-2.319107	-3.264799	0.072906
C	3.681593	-1.037515	-0.028738
C	-1.197282	-2.823000	-2.151997
C	2.474150	2.518512	1.032664
C	-2.384230	-2.978893	1.562110
C	-1.056822	2.581622	-0.562070
C	-1.202411	4.001908	-0.083057
H	2.312737	-0.252673	1.424407
H	-0.349986	-2.454944	-0.220625
H	3.808845	1.661241	-0.424332
H	4.218615	1.285339	1.234004
H	-3.311216	-3.168833	-0.375324
H	-2.015539	-4.304464	-0.080826
H	3.215344	-2.021284	-0.056284
H	4.532164	-1.087413	0.652966
H	4.068905	-0.812655	-1.023435
H	-2.145117	-2.734190	-2.683536
H	-0.882951	-3.866694	-2.202958
H	-0.454389	-2.221658	-2.673675
H	1.946864	2.240795	1.946792
H	1.734232	2.794457	0.282361
H	3.059395	3.412326	1.249160
H	-3.087472	-3.655151	2.047795
H	-2.714372	-1.960622	1.766789
H	-1.412139	-3.118694	2.035725
H	-1.959236	2.256677	-1.083905
H	-0.214481	2.488662	-1.251324
H	-2.035074	4.106920	0.611759
H	-0.293031	4.355877	0.402348
H	-1.399195	4.646620	-0.939237

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	2.078698
S1	C6	1.852427
S2	P3	2.072215
S2	C7	1.855096
P3	O5	1.487540
P3	O4	1.597511
O4	C14	1.440830
C6	C10	1.519266
C6	H16	1.090439
C6	C8	1.520787
C7	C11	1.516545
C7	C9	1.522017
C7	H17	1.091947
C8	H19	1.094049
C8	C12	1.518154
C8	H18	1.093115
C9	H21	1.093933
C9	C13	1.517798
C9	H20	1.092886
C10	H23	1.091183
C10	H22	1.089013
C10	H24	1.090869
C11	H26	1.091191
C11	H25	1.090327
C11	H27	1.088876
C12	H30	1.090085
C12	H28	1.091232
C12	H29	1.089302
C13	H31	1.089846
C13	H33	1.090329
C13	H32	1.089845
C14	C15	1.505942
C14	H34	1.091903
C14	H35	1.092360
C15	H36	1.089552
C15	H38	1.089689
C15	H37	1.089901

Solvation input


CPCM Dielectric	-0.02799061Eh
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	-1683.31701916	Eh
Nuclear Repulsion	1583.64575105	Eh
Electronic Energy	-3266.96277021	Eh
One Electron Energy	-5465.36193664	Eh
Two Electron Energy	2198.39916643	Eh
Potential Energy	-3361.87408612	Eh
Kinetic Energy	1678.55706697	Eh
Virial Ratio	2.00283574
Dispersion correction	-0.018210789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09688	-6.28563	0.81125
y	-1.17080	1.24753	0.07673
z	-0.73488	-1.10259	-1.83747
μ [Debye]			5.10915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31701916	Eh
Final Single Point Energy	-1683.33522995
CPCM Dielectric	-0.02799061	Eh
Nuclear Repulsion	1583.64575105	Eh
Dispersion correction	-0.018210789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License