Cadusafos_CONF1019_water

Title:	Cadusafos_CONF1019_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386958
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_CONF1019_water
S	1.621374	1.059897	-0.663895
S	-0.611675	-1.345087	-0.797680
P	-0.198310	0.455937	0.125518
O	-1.233220	1.444240	-0.593534
O	-0.255345	0.445306	1.614870
C	2.808376	0.471861	0.629079
C	-2.182643	-1.817718	0.074326
C	4.091200	1.270116	0.407219
C	-3.077310	-2.492311	-0.961410
C	3.001030	-1.028646	0.547278
C	-1.859449	-2.686287	1.274480
C	5.144905	0.979325	1.466692
C	-4.438640	-2.871906	-0.395584
C	-1.390842	2.802008	-0.117378
C	-2.601222	2.919583	0.772826
H	2.380735	0.750189	1.593132
H	-2.664625	-0.892953	0.399290
H	3.854605	2.336235	0.423639
H	4.495520	1.051007	-0.585022
H	-3.215990	-1.812626	-1.804231
H	-2.579442	-3.383923	-1.353531
H	3.676725	-1.365672	1.334304
H	3.427348	-1.319369	-0.413608
H	2.062600	-1.566373	0.679493
H	-1.398463	-3.626671	0.969588
H	-2.769036	-2.920737	1.829457
H	-1.180960	-2.180484	1.959179
H	5.998596	1.645132	1.341002
H	5.518143	-0.042722	1.408722
H	4.749623	1.135790	2.471776
H	-4.368620	-3.651464	0.362901
H	-5.086335	-3.246669	-1.188251
H	-4.934220	-2.010085	0.054842
H	-1.499962	3.413347	-1.011935
H	-0.487863	3.137200	0.398260
H	-3.506182	2.596481	0.258254
H	-2.488757	2.333801	1.684754
H	-2.734760	3.963126	1.058897

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	1.851092
S1	P3	2.073449
S2	P3	2.065636
S2	C7	1.857879
P3	O5	1.490482
P3	O4	1.601505
O4	C14	1.447447
C6	H16	1.090753
C6	C10	1.515034
C6	C8	1.527112
C7	H17	1.092291
C7	C11	1.516323
C7	C9	1.525862
C8	H18	1.092180
C8	H19	1.093630
C8	C12	1.522280
C9	H21	1.093894
C9	C13	1.522324
C9	H20	1.091582
C10	H23	1.090674
C10	H22	1.090670
C10	H24	1.089625
C11	H27	1.088576
C11	H25	1.090775
C11	H26	1.091015
C12	H28	1.089901
C12	H30	1.091294
C12	H29	1.089609
C13	H33	1.091430
C13	H32	1.090081
C13	H31	1.089914
C14	H34	1.088979
C14	C15	1.507086
C14	H35	1.092523
C15	H36	1.090015
C15	H37	1.089680
C15	H38	1.090253

Solvation input


CPCM Dielectric	-0.02407001Eh
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	-1683.31629310	Eh
Nuclear Repulsion	1541.15925949	Eh
Electronic Energy	-3224.47555259	Eh
One Electron Energy	-5380.54993676	Eh
Two Electron Energy	2156.07438417	Eh
Potential Energy	-3361.85689015	Eh
Kinetic Energy	1678.54059705	Eh
Virial Ratio	2.00284515
Dispersion correction	-0.016664591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96474	1.82009	-0.14465
y	-5.68133	5.86188	0.18054
z	8.80975	-9.01456	-0.20481
μ [Debye]			0.78536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3162931	Eh
Final Single Point Energy	-1683.33295769
CPCM Dielectric	-0.02407001	Eh
Nuclear Repulsion	1541.15925949	Eh
Dispersion correction	-0.016664591	Eh

Report data

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