Cadusafos_CONF826_water

Title:	Cadusafos_CONF826_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386882
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_CONF826_water
S	1.442867	-0.523417	0.488643
S	-1.769804	-0.905739	1.044053
P	-0.309827	0.529499	0.767332
O	-0.537633	1.198397	-0.673870
O	-0.313649	1.492912	1.901624
C	2.646597	0.889132	0.378088
C	-1.825435	-1.778833	-0.593181
C	3.467531	0.744712	-0.894753
C	-1.806791	-3.281251	-0.340506
C	3.485819	0.900856	1.640996
C	-3.057443	-1.331182	-1.355266
C	2.664479	0.912287	-2.173056
C	-0.500353	-3.806966	0.227467
C	-1.505101	2.265154	-0.818030
C	-0.834274	3.612555	-0.724969
H	2.067659	1.813616	0.319968
H	-0.926543	-1.500822	-1.147140
H	3.987202	-0.217526	-0.892133
H	4.247452	1.510762	-0.853553
H	-2.644567	-3.556531	0.306471
H	-2.000363	-3.761377	-1.304100
H	4.053440	-0.023529	1.754166
H	2.864809	1.031013	2.526468
H	4.196518	1.728458	1.603330
H	-3.086469	-1.830137	-2.325543
H	-3.058197	-0.256526	-1.532756
H	-3.971613	-1.588712	-0.819004
H	3.315694	0.858288	-3.045348
H	2.159109	1.879455	-2.197570
H	1.906209	0.136234	-2.280114
H	0.336090	-3.583638	-0.436613
H	-0.543497	-4.889425	0.350275
H	-0.276153	-3.374423	1.203117
H	-2.300449	2.167169	-0.075537
H	-1.955744	2.117815	-1.798116
H	-1.571527	4.394481	-0.908086
H	-0.404430	3.782394	0.261615
H	-0.045755	3.714053	-1.471124

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	1.859162
S1	P3	2.063549
S2	C7	1.856320
S2	P3	2.065918
P3	O5	1.488220
P3	O4	1.605112
O4	C14	1.447324
C6	H16	1.092345
C6	C10	1.516367
C6	C8	1.521484
C7	C11	1.516248
C7	C9	1.523631
C7	H17	1.091864
C8	H18	1.093603
C8	C12	1.518892
C8	H19	1.093987
C9	H20	1.093722
C9	C13	1.518470
C9	H21	1.093848
C10	H24	1.091530
C10	H23	1.089337
C10	H22	1.090637
C11	H26	1.089215
C11	H27	1.090690
C11	H25	1.091438
C12	H29	1.091519
C12	H28	1.089904
C12	H30	1.090272
C13	H32	1.090257
C13	H31	1.091107
C13	H33	1.090528
C14	C15	1.508031
C14	H35	1.088741
C14	H34	1.092463
C15	H37	1.089477
C15	H36	1.090175
C15	H38	1.090326

Solvation input


CPCM Dielectric	-0.02847224Eh
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	-1683.31709058	Eh
Nuclear Repulsion	1591.35533393	Eh
Electronic Energy	-3274.67242451	Eh
One Electron Energy	-5480.57420551	Eh
Two Electron Energy	2205.90178101	Eh
Potential Energy	-3361.87036410	Eh
Kinetic Energy	1678.55327352	Eh
Virial Ratio	2.00283805
Dispersion correction	-0.019054670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80590	-5.70487	0.10104
y	-0.15785	-0.17219	-0.33004
z	-14.50205	12.03977	-2.46228
μ [Debye]			6.31981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31709058	Eh
Final Single Point Energy	-1683.33614525
CPCM Dielectric	-0.02847224	Eh
Nuclear Repulsion	1591.35533393	Eh
Dispersion correction	-0.019054670	Eh

Report data

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