Cadusafos_CONF106_water

Title:	Cadusafos_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386952
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_CONF106_water
S	1.026270	0.561800	-0.986493
S	-1.907657	-0.657563	-0.434535
P	-0.432765	0.468879	0.488751
O	-1.118496	1.902995	0.637235
O	0.029967	-0.018809	1.815008
C	2.594830	0.975587	-0.097854
C	-1.073381	-2.317595	-0.435786
C	3.174853	-0.211696	0.659851
C	-1.966085	-3.312269	0.294196
C	2.475150	2.225287	0.753715
C	-0.772382	-2.723896	-1.864274
C	3.363343	-1.468992	-0.171494
C	-2.153107	-3.014456	1.771745
C	-1.629123	2.671669	-0.473651
C	-0.818626	3.927005	-0.667174
H	3.246669	1.193532	-0.949009
H	-0.136878	-2.211844	0.117076
H	2.564171	-0.427939	1.537106
H	4.146549	0.117674	1.039795
H	-2.934820	-3.374682	-0.209324
H	-1.500044	-4.295012	0.177848
H	3.464224	2.496587	1.126636
H	1.832772	2.071403	1.620386
H	2.091648	3.070201	0.183995
H	-0.104530	-2.012344	-2.348304
H	-1.681713	-2.802875	-2.461045
H	-0.283211	-3.699699	-1.869398
H	3.942780	-1.266778	-1.074443
H	2.409901	-1.901249	-0.477773
H	3.898243	-2.227782	0.399816
H	-2.750088	-3.792630	2.247177
H	-2.662956	-2.064555	1.933226
H	-1.193946	-2.969551	2.290110
H	-2.664946	2.905237	-0.229333
H	-1.636453	2.076161	-1.389809
H	-0.775237	4.522698	0.244490
H	0.197764	3.702380	-0.989246
H	-1.288257	4.534601	-1.441149

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	1.849670
S1	P3	2.076960
S2	P3	2.072833
S2	C7	1.857882
P3	O4	1.596547
P3	O5	1.486916
O4	C14	1.444184
C6	H16	1.094010
C6	C10	1.516985
C6	C8	1.523215
C7	C11	1.515341
C7	C9	1.522882
C7	H17	1.092647
C8	H19	1.094091
C8	H18	1.090537
C8	C12	1.519031
C9	H21	1.093853
C9	C13	1.518822
C9	H20	1.093561
C10	H24	1.088822
C10	H22	1.091302
C10	H23	1.089701
C11	H27	1.091561
C11	H26	1.090530
C11	H25	1.089320
C12	H28	1.091767
C12	H29	1.090736
C12	H30	1.090080
C13	H32	1.090107
C13	H31	1.089943
C13	H33	1.091196
C14	H35	1.092716
C14	C15	1.506727
C14	H34	1.089575
C15	H38	1.090304
C15	H36	1.089892
C15	H37	1.089603

Solvation input


CPCM Dielectric	-0.02763638Eh
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	-1683.31458129	Eh
Nuclear Repulsion	1601.57260626	Eh
Electronic Energy	-3284.88718755	Eh
One Electron Energy	-5501.29579082	Eh
Two Electron Energy	2216.40860328	Eh
Potential Energy	-3361.87104487	Eh
Kinetic Energy	1678.55646358	Eh
Virial Ratio	2.00283465
Dispersion correction	-0.019322055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02297	-8.43304	0.58994
y	-6.05864	6.27795	0.21931
z	-1.26974	-0.62677	-1.89650
μ [Debye]			5.07905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31458129	Eh
Final Single Point Energy	-1683.33390335
CPCM Dielectric	-0.02763638	Eh
Nuclear Repulsion	1601.57260626	Eh
Dispersion correction	-0.019322055	Eh

Report data

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