Cadusafos_CONF1056_water

Title:	Cadusafos_CONF1056_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386953
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_CONF1056_water
S	1.599468	0.986575	-0.436608
S	-0.733800	-1.340499	-0.507155
P	-0.263996	0.492691	0.322287
O	-1.245068	1.475604	-0.476307
O	-0.367677	0.557865	1.808246
C	2.712104	0.397727	0.924319
C	-2.339566	-1.673313	0.373533
C	4.048190	1.118270	0.763301
C	-3.315039	-2.292154	-0.621890
C	2.826378	-1.113480	0.930208
C	-2.088260	-2.519884	1.605665
C	4.817304	0.804105	-0.509614
C	-2.887371	-3.626709	-1.209844
C	-1.339326	2.876730	-0.129013
C	-2.747071	3.339475	-0.398635
H	2.256673	0.737745	1.854065
H	-2.743944	-0.705416	0.673817
H	4.652529	0.837343	1.630277
H	3.884929	2.195202	0.842912
H	-4.263839	-2.416061	-0.091829
H	-3.503147	-1.576092	-1.424169
H	1.874422	-1.586162	1.170190
H	3.546071	-1.420432	1.691877
H	3.161260	-1.505612	-0.029291
H	-1.442889	-2.001779	2.313041
H	-1.621576	-3.473715	1.361636
H	-3.035948	-2.727496	2.107222
H	5.055862	-0.256362	-0.593359
H	5.760331	1.350508	-0.523276
H	4.267170	1.092985	-1.407134
H	-3.650950	-4.000008	-1.892331
H	-2.740546	-4.385790	-0.441214
H	-1.960355	-3.546579	-1.781348
H	-0.620744	3.427364	-0.737403
H	-1.079563	3.027524	0.920170
H	-3.023207	3.199264	-1.443839
H	-3.466424	2.812035	0.227675
H	-2.823042	4.403344	-0.173968

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	1.853867
S1	P3	2.071797
S2	P3	2.066222
S2	C7	1.861414
P3	O5	1.490997
P3	O4	1.601990
O4	C14	1.446600
C6	H16	1.089705
C6	C10	1.515533
C6	C8	1.526511
C7	H17	1.091108
C7	C11	1.515911
C7	C9	1.524919
C8	H18	1.093523
C8	H19	1.092142
C8	C12	1.520049
C9	C13	1.519746
C9	H20	1.093864
C9	H21	1.091687
C10	H23	1.091933
C10	H22	1.089605
C10	H24	1.089290
C11	H25	1.088723
C11	H26	1.089558
C11	H27	1.092142
C12	H29	1.089974
C12	H30	1.091623
C12	H28	1.090190
C13	H32	1.090208
C13	H33	1.091969
C13	H31	1.090043
C14	H35	1.091330
C14	C15	1.506179
C14	H34	1.090732
C15	H38	1.089984
C15	H36	1.090120
C15	H37	1.089920

Solvation input


CPCM Dielectric	-0.02426983Eh
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	-1683.31536553	Eh
Nuclear Repulsion	1549.55815408	Eh
Electronic Energy	-3232.87351961	Eh
One Electron Energy	-5397.44581488	Eh
Two Electron Energy	2164.57229528	Eh
Potential Energy	-3361.85750769	Eh
Kinetic Energy	1678.54214217	Eh
Virial Ratio	2.00284367
Dispersion correction	-0.016675507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35684	0.25562	-0.10121
y	-6.32997	6.50009	0.17012
z	1.75754	-2.03036	-0.27283
μ [Debye]			0.85678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31536553	Eh
Final Single Point Energy	-1683.33204103
CPCM Dielectric	-0.02426983	Eh
Nuclear Repulsion	1549.55815408	Eh
Dispersion correction	-0.016675507	Eh

Report data

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