Cadusafos_CONF711_water

Title:	Cadusafos_CONF711_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386891
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_CONF711_water
S	1.443592	1.176181	-0.740519
S	-0.559608	-1.363595	-1.053631
P	-0.296830	0.373831	0.047910
O	-1.399560	1.392289	-0.512792
O	-0.324432	0.157332	1.522781
C	2.695075	0.010261	-0.026773
C	-1.582803	-2.395164	0.090241
C	3.175649	0.482730	1.339566
C	-2.999382	-1.849137	0.211588
C	3.803851	-0.143338	-1.053330
C	-1.519901	-3.807996	-0.468266
C	3.932629	1.799742	1.339438
C	-3.836456	-2.615596	1.226352
C	-1.949182	2.437351	0.324299
C	-0.960955	3.539307	0.617289
H	2.192533	-0.953053	0.086048
H	-1.084863	-2.368932	1.060704
H	3.818834	-0.308000	1.738126
H	2.321025	0.547276	2.014655
H	-2.964717	-0.800837	0.514979
H	-3.478440	-1.873820	-0.770484
H	4.585742	-0.786500	-0.645684
H	4.263770	0.809286	-1.317035
H	3.432474	-0.603753	-1.967768
H	-1.993951	-3.874622	-1.448655
H	-2.039628	-4.494109	0.200469
H	-0.492499	-4.159823	-0.557904
H	3.328599	2.612409	0.932579
H	4.854271	1.744514	0.759489
H	4.206921	2.077429	2.357271
H	-4.004363	-3.650706	0.929298
H	-4.814460	-2.147763	1.341304
H	-3.358370	-2.622010	2.207445
H	-2.334686	1.999639	1.245973
H	-2.797401	2.819320	-0.240553
H	-1.472882	4.330203	1.166366
H	-0.130312	3.196318	1.234243
H	-0.560133	3.974128	-0.298135

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	1.853379
S1	P3	2.072307
S2	P3	2.073908
S2	C7	1.849191
P3	O5	1.490932
P3	O4	1.602391
O4	C14	1.447398
C6	C8	1.523503
C6	H16	1.092360
C6	C10	1.518814
C7	C11	1.520520
C7	H17	1.091069
C7	C9	1.523012
C8	C12	1.519059
C8	H19	1.091006
C8	H18	1.094436
C9	H21	1.092964
C9	H20	1.091870
C9	C13	1.522465
C10	H22	1.091415
C10	H24	1.089082
C10	H23	1.090210
C11	H25	1.091020
C11	H26	1.089988
C11	H27	1.089666
C12	H30	1.090106
C12	H28	1.091244
C12	H29	1.090328
C13	H31	1.089902
C13	H33	1.091399
C13	H32	1.090217
C14	H34	1.090728
C14	C15	1.508888
C14	H35	1.088317
C15	H36	1.090445
C15	H38	1.089830
C15	H37	1.090065

Solvation input


CPCM Dielectric	-0.02366164Eh
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	-1683.31549459	Eh
Nuclear Repulsion	1566.52682839	Eh
Electronic Energy	-3249.84232298	Eh
One Electron Energy	-5431.38878468	Eh
Two Electron Energy	2181.54646170	Eh
Potential Energy	-3361.85578068	Eh
Kinetic Energy	1678.54028609	Eh
Virial Ratio	2.00284486
Dispersion correction	-0.017502609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43491	-1.48503	-0.05012
y	-4.19694	3.86420	-0.33273
z	8.84595	-8.91403	-0.06808
μ [Debye]			0.87261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31549459	Eh
Final Single Point Energy	-1683.3329972
CPCM Dielectric	-0.02366164	Eh
Nuclear Repulsion	1566.52682839	Eh
Dispersion correction	-0.017502609	Eh

Report data

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