Cadusafos_CONF406_water

Title:	Cadusafos_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386921
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_CONF406_water
S	1.379785	1.604041	0.171014
S	-0.297995	-1.192905	-0.459238
P	-0.396628	0.611390	0.571377
O	-1.421258	1.590090	-0.172130
O	-0.782941	0.464884	2.000601
C	2.760348	0.507759	0.746827
C	-1.293329	-2.344368	0.597957
C	3.283006	-0.393051	-0.363458
C	-2.718223	-2.487325	0.086651
C	2.440106	-0.250182	2.021651
C	-0.551099	-3.669713	0.611545
C	3.763154	0.344674	-1.601335
C	-3.536586	-1.208617	0.097042
C	-1.466920	1.771127	-1.603565
C	-1.187265	3.208443	-1.959533
H	3.522803	1.257716	0.973469
H	-1.296219	-1.919355	1.601903
H	2.522063	-1.128993	-0.629261
H	4.117384	-0.955967	0.065852
H	-2.703249	-2.917206	-0.918407
H	-3.201307	-3.229412	0.729512
H	2.058917	0.403624	2.804005
H	3.358612	-0.709829	2.389020
H	1.722572	-1.053448	1.853591
H	0.457294	-3.562876	1.009384
H	-0.483056	-4.106054	-0.385959
H	-1.090066	-4.375847	1.245095
H	4.514294	1.095726	-1.349955
H	2.945473	0.849575	-2.116957
H	4.215375	-0.349716	-2.309897
H	-4.582905	-1.424836	-0.119156
H	-3.194002	-0.501283	-0.658138
H	-3.496476	-0.714214	1.068980
H	-2.466258	1.474503	-1.922322
H	-0.756901	1.108224	-2.103212
H	-0.174916	3.504659	-1.684193
H	-1.287141	3.329732	-3.038449
H	-1.893323	3.887001	-1.481433

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	2.073955
S1	C6	1.854548
S2	P3	2.080235
S2	C7	1.853164
P3	O4	1.600163
P3	O5	1.487744
O4	C14	1.443560
C6	H16	1.093224
C6	C10	1.517302
C6	C8	1.522289
C7	H17	1.090207
C7	C11	1.519088
C7	C9	1.520590
C8	C12	1.518921
C8	H19	1.094243
C8	H18	1.091465
C9	H20	1.093235
C9	C13	1.518196
C9	H21	1.094227
C10	H23	1.090820
C10	H24	1.090108
C10	H22	1.088506
C11	H26	1.090888
C11	H27	1.091099
C11	H25	1.089287
C12	H29	1.090593
C12	H28	1.091550
C12	H30	1.090294
C13	H33	1.091195
C13	H31	1.090081
C13	H32	1.089946
C14	C15	1.506917
C14	H34	1.090077
C14	H35	1.092344
C15	H37	1.090296
C15	H38	1.089742
C15	H36	1.090141

Solvation input


CPCM Dielectric	-0.02887490Eh
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	-1683.31274621	Eh
Nuclear Repulsion	1601.40968084	Eh
Electronic Energy	-3284.72242705	Eh
One Electron Energy	-5500.80726652	Eh
Two Electron Energy	2216.08483947	Eh
Potential Energy	-3361.86106880	Eh
Kinetic Energy	1678.54832259	Eh
Virial Ratio	2.00283842
Dispersion correction	-0.019013114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32239	-1.48232	0.84007
y	-9.98919	8.76959	-1.21960
z	-6.38810	4.62537	-1.76273
μ [Debye]			5.85184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31274621	Eh
Final Single Point Energy	-1683.33175933
CPCM Dielectric	-0.0288749	Eh
Nuclear Repulsion	1601.40968084	Eh
Dispersion correction	-0.019013114	Eh

Report data

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