Cadusafos_CONF111_water

Title:	Cadusafos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386948
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_CONF111_water
S	1.539372	1.430296	-0.227298
S	-1.043697	-0.342916	-0.973394
P	-0.147761	0.603424	0.647386
O	-1.009511	1.890563	1.036106
O	0.085905	-0.241136	1.849606
C	2.463273	-0.112149	-0.693071
C	-2.086399	-1.686712	-0.244109
C	3.765820	-0.180151	0.091284
C	-1.258881	-2.896723	0.167179
C	2.670070	-0.113648	-2.194730
C	-3.021239	-1.191702	0.843639
C	3.586760	-0.361331	1.587982
C	-0.438742	-3.509029	-0.955823
C	-1.524025	2.835569	0.072448
C	-3.026993	2.755581	0.004960
H	1.834968	-0.963096	-0.417358
H	-2.687099	-1.959205	-1.117254
H	4.366546	0.709213	-0.118380
H	4.328458	-1.027987	-0.310558
H	-0.615677	-2.638794	1.009808
H	-1.967602	-3.642113	0.540628
H	1.719849	-0.103942	-2.727462
H	3.210049	-1.016306	-2.486198
H	3.255939	0.746350	-2.522265
H	-3.605190	-0.332639	0.516321
H	-2.488872	-0.920747	1.754110
H	-3.719555	-1.990411	1.098974
H	4.554902	-0.439585	2.082697
H	3.027679	-1.271416	1.811670
H	3.054492	0.477081	2.038004
H	-1.064156	-3.756472	-1.815659
H	0.041040	-4.429346	-0.622119
H	0.348361	-2.836500	-1.299828
H	-1.085075	2.664336	-0.913419
H	-1.196203	3.818758	0.408226
H	-3.361085	1.798001	-0.394162
H	-3.481434	2.906217	0.984297
H	-3.393429	3.540357	-0.657482

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	2.072488
S1	C6	1.857330
S2	C7	1.850641
S2	P3	2.079709
P3	O5	1.487688
P3	O4	1.597011
O4	C14	1.444437
C6	C8	1.521994
C6	C10	1.515832
C6	H16	1.093113
C7	C9	1.522521
C7	H17	1.094292
C7	C11	1.517286
C8	H18	1.093526
C8	H19	1.094013
C8	C12	1.518221
C9	C13	1.519434
C9	H21	1.094238
C9	H20	1.090991
C10	H24	1.090925
C10	H22	1.089412
C10	H23	1.091477
C11	H26	1.088939
C11	H27	1.091227
C11	H25	1.089094
C12	H28	1.090030
C12	H29	1.091267
C12	H30	1.090304
C13	H33	1.090947
C13	H32	1.090198
C13	H31	1.091645
C14	H35	1.089438
C14	C15	1.506607
C14	H34	1.092672
C15	H38	1.090403
C15	H36	1.089897
C15	H37	1.090096

Solvation input


CPCM Dielectric	-0.02805048Eh
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	-1683.31453075	Eh
Nuclear Repulsion	1603.70556262	Eh
Electronic Energy	-3287.02009337	Eh
One Electron Energy	-5505.51341259	Eh
Two Electron Energy	2218.49331922	Eh
Potential Energy	-3361.86229764	Eh
Kinetic Energy	1678.54776689	Eh
Virial Ratio	2.00283981
Dispersion correction	-0.019382092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25937	-0.88635	-0.62699
y	-11.74784	11.55350	-0.19435
z	-4.12680	2.08058	-2.04622
μ [Debye]			5.46215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31453075	Eh
Final Single Point Energy	-1683.33391284
CPCM Dielectric	-0.02805048	Eh
Nuclear Repulsion	1603.70556262	Eh
Dispersion correction	-0.019382092	Eh

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