Cadusafos_CONF62_octanol

Title:	Cadusafos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387000
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_CONF62_octanol
S	1.445910	1.277130	-0.466976
S	-0.646650	-1.172034	-0.644941
P	-0.147393	0.441396	0.560984
O	-1.295414	1.544612	0.440601
O	0.078602	0.096258	1.986816
C	2.781591	0.043864	-0.088028
C	-1.837919	-2.090233	0.439581
C	3.915728	0.754181	0.640105
C	-2.990355	-2.588881	-0.424046
C	3.225387	-0.620290	-1.377493
C	-1.108620	-3.214123	1.150301
C	3.546363	1.285889	2.013830
C	-3.844415	-1.491209	-1.035766
C	-1.831623	2.044366	-0.797462
C	-1.503665	3.508400	-0.951540
H	2.348393	-0.707748	0.575499
H	-2.227689	-1.380594	1.172612
H	4.305046	1.560582	0.011947
H	4.728975	0.028905	0.740208
H	-2.607071	-3.252222	-1.205276
H	-3.614975	-3.214405	0.220750
H	2.401801	-1.146421	-1.859243
H	4.006293	-1.351690	-1.159948
H	3.631873	0.101878	-2.086656
H	-1.799901	-3.747335	1.806603
H	-0.292279	-2.834933	1.763739
H	-0.696456	-3.934096	0.441839
H	2.773414	2.052855	1.958720
H	4.415797	1.731236	2.498151
H	3.179692	0.489763	2.663457
H	-4.235017	-0.819473	-0.269053
H	-4.698089	-1.917710	-1.563665
H	-3.285521	-0.890294	-1.753486
H	-2.909804	1.890041	-0.752694
H	-1.455231	1.468915	-1.646616
H	-0.430936	3.679505	-1.045749
H	-1.981177	3.887524	-1.855530
H	-1.874715	4.091958	-0.108809

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	2.072141
S1	C6	1.857038
S2	P3	2.075252
S2	C7	1.854292
P3	O5	1.484315
P3	O4	1.596725
O4	C14	1.438775
C6	H16	1.092176
C6	C10	1.516831
C6	C8	1.523481
C7	H17	1.092173
C7	C11	1.516618
C7	C9	1.524011
C8	H18	1.093816
C8	C12	1.518639
C8	H19	1.094265
C9	H21	1.094163
C9	H20	1.094188
C9	C13	1.519376
C10	H24	1.090720
C10	H22	1.089583
C10	H23	1.091827
C11	H27	1.090944
C11	H25	1.092207
C11	H26	1.089268
C12	H28	1.090286
C12	H29	1.090329
C12	H30	1.090999
C13	H32	1.090569
C13	H33	1.090222
C13	H31	1.091626
C14	H34	1.090089
C14	C15	1.508208
C14	H35	1.092647
C15	H37	1.090390
C15	H38	1.090144
C15	H36	1.090367

Solvation input


CPCM Dielectric	-0.02281337Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32742172	Eh
Nuclear Repulsion	1577.23645352	Eh
Electronic Energy	-3260.56387524	Eh
One Electron Energy	-5452.36838801	Eh
Two Electron Energy	2191.80451278	Eh
Potential Energy	-3361.86264561	Eh
Kinetic Energy	1678.53522389	Eh
Virial Ratio	2.00285499
Dispersion correction	-0.017922376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62790	0.24961	-0.37829
y	-5.13646	4.62661	-0.50985
z	-2.86056	1.16844	-1.69213
μ [Debye]			4.59380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32742172	Eh
Final Single Point Energy	-1683.34534409
CPCM Dielectric	-0.02281337	Eh
Nuclear Repulsion	1577.23645352	Eh
Dispersion correction	-0.017922376	Eh

Report data

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