Cadusafos_CONF353_water

Title:	Cadusafos_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386923
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_CONF353_water
S	1.405127	1.396618	-0.211836
S	-1.091640	-0.498124	-1.047337
P	-0.303128	0.528705	0.577998
O	-1.238636	1.785212	0.887420
O	-0.109549	-0.279401	1.810765
C	2.540593	-0.074725	-0.217584
C	-2.229406	-1.762985	-0.319740
C	3.853298	0.374344	0.417369
C	-1.470087	-2.961340	0.234792
C	2.687549	-0.609319	-1.628230
C	-3.225354	-1.172417	0.661177
C	4.828282	-0.777207	0.619783
C	-0.597567	-3.677124	-0.781436
C	-1.665900	2.745403	-0.097718
C	-2.984680	3.326358	0.340971
H	2.082842	-0.831894	0.422278
H	-2.770356	-2.078620	-1.216965
H	3.640292	0.834730	1.383808
H	4.313706	1.146631	-0.205549
H	-0.875540	-2.657173	1.097088
H	-2.224243	-3.657505	0.614088
H	1.723057	-0.889380	-2.049747
H	3.316424	-1.500799	-1.630182
H	3.148615	0.128814	-2.285928
H	-2.755733	-0.884017	1.600725
H	-3.979975	-1.925860	0.892492
H	-3.737827	-0.304280	0.248393
H	5.150194	-1.219959	-0.322692
H	4.384667	-1.567934	1.227543
H	5.721932	-0.427290	1.136882
H	-1.180516	-4.004439	-1.644628
H	-0.139902	-4.562012	-0.338549
H	0.209655	-3.040237	-1.146656
H	-1.766376	2.266473	-1.074380
H	-0.903638	3.522748	-0.177626
H	-2.905923	3.812418	1.313345
H	-3.301075	4.077183	-0.382919
H	-3.759323	2.560918	0.391761

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	1.858539
S1	P3	2.072497
S2	C7	1.850347
S2	P3	2.077942
P3	O5	1.486682
P3	O4	1.596786
O4	C14	1.440492
C6	C8	1.525786
C6	H16	1.091909
C6	C10	1.515688
C7	C9	1.523196
C7	H17	1.094196
C7	C11	1.517525
C8	H18	1.091481
C8	H19	1.093814
C8	C12	1.522378
C9	C13	1.518670
C9	H21	1.094195
C9	H20	1.090669
C10	H23	1.090974
C10	H22	1.089200
C10	H24	1.090866
C11	H25	1.089252
C11	H26	1.091163
C11	H27	1.089349
C12	H30	1.090158
C12	H28	1.089915
C12	H29	1.091520
C13	H32	1.090244
C13	H33	1.091154
C13	H31	1.091817
C14	H35	1.091647
C14	H34	1.092400
C14	C15	1.506366
C15	H36	1.089940
C15	H38	1.090206
C15	H37	1.089890

Solvation input


CPCM Dielectric	-0.02681895Eh
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	-1683.31461175	Eh
Nuclear Repulsion	1575.34195436	Eh
Electronic Energy	-3258.65656612	Eh
One Electron Energy	-5448.74133466	Eh
Two Electron Energy	2190.08476854	Eh
Potential Energy	-3361.85972369	Eh
Kinetic Energy	1678.54511194	Eh
Virial Ratio	2.00284145
Dispersion correction	-0.018108626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16572	-3.57504	-0.40932
y	-11.20387	11.09605	-0.10782
z	-3.16381	1.40243	-1.76138
μ [Debye]			4.60454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31461175	Eh
Final Single Point Energy	-1683.33272038
CPCM Dielectric	-0.02681895	Eh
Nuclear Repulsion	1575.34195436	Eh
Dispersion correction	-0.018108626	Eh

Report data

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