Cadusafos_CONF830_water

Title:	Cadusafos_CONF830_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386881
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_CONF830_water
S	1.387406	1.194486	1.366847
S	-0.112466	-1.537390	0.220102
P	-0.406632	0.475187	0.623483
O	-0.580699	1.105878	-0.841642
O	-1.506734	0.770852	1.582360
C	2.570955	0.844118	-0.021200
C	-1.844081	-2.192179	0.309200
C	3.480699	-0.309065	0.387776
C	-2.695843	-1.701504	-0.854671
C	3.306450	2.133732	-0.337535
C	-1.693302	-3.704265	0.354137
C	4.411896	-0.748579	-0.734068
C	-4.124355	-2.229125	-0.796895
C	-0.866398	2.516568	-0.989551
C	-2.347672	2.752962	-1.150839
H	1.981044	0.552226	-0.892441
H	-2.259940	-1.841276	1.255292
H	2.864552	-1.157463	0.693698
H	4.064254	-0.017261	1.265328
H	-2.729639	-0.610330	-0.849598
H	-2.223472	-1.996021	-1.795884
H	3.883563	2.487098	0.518450
H	2.613099	2.920399	-0.632892
H	3.999044	1.976904	-1.165042
H	-1.283340	-4.093796	-0.578760
H	-2.667456	-4.167006	0.509784
H	-1.049639	-4.022225	1.173965
H	3.852662	-1.004347	-1.636308
H	4.973686	-1.633616	-0.434338
H	5.136289	0.022617	-0.997485
H	-4.729455	-1.762582	-1.574689
H	-4.593036	-2.004023	0.164460
H	-4.175604	-3.308231	-0.949947
H	-0.317973	2.833640	-1.875568
H	-0.467332	3.079264	-0.141568
H	-2.748487	2.199935	-2.000660
H	-2.902001	2.470212	-0.255916
H	-2.522336	3.814721	-1.330864

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	1.857477
S1	P3	2.070882
S2	P3	2.073576
S2	C7	1.853423
P3	O4	1.604575
P3	O5	1.488989
O4	C14	1.446910
C6	H16	1.091905
C6	C10	1.517934
C6	C8	1.524705
C7	H17	1.091404
C7	C11	1.520249
C7	C9	1.523436
C8	H19	1.093519
C8	H18	1.092247
C8	C12	1.522772
C9	H20	1.091709
C9	H21	1.093507
C9	C13	1.523932
C10	H24	1.090435
C10	H23	1.089411
C10	H22	1.091163
C11	H27	1.089733
C11	H26	1.089647
C11	H25	1.090917
C12	H29	1.090292
C12	H28	1.091878
C12	H30	1.090356
C13	H32	1.092948
C13	H33	1.091110
C13	H31	1.090308
C14	C15	1.508665
C14	H35	1.093140
C14	H34	1.089188
C15	H38	1.090985
C15	H36	1.090269
C15	H37	1.090007

Solvation input


CPCM Dielectric	-0.02760608Eh
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	-1683.31491757	Eh
Nuclear Repulsion	1563.76053287	Eh
Electronic Energy	-3247.07545044	Eh
One Electron Energy	-5425.41269219	Eh
Two Electron Energy	2178.33724175	Eh
Potential Energy	-3361.83579829	Eh
Kinetic Energy	1678.52088072	Eh
Virial Ratio	2.00285611
Dispersion correction	-0.017772582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61635	1.46682	0.85047
y	-5.07607	4.94539	-0.13068
z	-13.27199	11.30532	-1.96667
μ [Debye]			5.45639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31491757	Eh
Final Single Point Energy	-1683.33269015
CPCM Dielectric	-0.02760608	Eh
Nuclear Repulsion	1563.76053287	Eh
Dispersion correction	-0.017772582	Eh

Report data

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