Cadusafos_CONF342_octanol

Title:	Cadusafos_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387022
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_CONF342_octanol
S	1.333339	1.603162	-0.065944
S	-0.845458	-0.672143	-1.004104
P	-0.271837	0.487697	0.633848
O	-1.366005	1.618741	0.890049
O	0.000655	-0.308845	1.856836
C	2.584908	0.252378	-0.258347
C	-1.177641	-2.336374	-0.258634
C	3.370629	0.065897	1.033692
C	-2.655387	-2.542658	0.036751
C	3.447068	0.607205	-1.457192
C	-0.635612	-3.363408	-1.238286
C	4.273685	-1.159920	0.995743
C	-3.235862	-1.625737	1.098008
C	-2.342474	2.132992	-0.032197
C	-1.751487	3.037616	-1.085209
H	2.026481	-0.660035	-0.486358
H	-0.601225	-2.379738	0.665729
H	2.674057	-0.033972	1.866868
H	3.963778	0.963573	1.229251
H	-3.227669	-2.456286	-0.891091
H	-2.763533	-3.580935	0.366381
H	2.847164	0.725191	-2.358997
H	4.170270	-0.186783	-1.647244
H	4.005048	1.530905	-1.293172
H	-1.144727	-3.317844	-2.202411
H	-0.789543	-4.364698	-0.831752
H	0.432789	-3.234791	-1.409143
H	5.062690	-1.074814	0.248043
H	3.702750	-2.064557	0.776527
H	4.757956	-1.306103	1.961908
H	-4.264133	-1.909699	1.324466
H	-3.258380	-0.585215	0.774096
H	-2.668112	-1.676316	2.028118
H	-3.046713	2.680429	0.592814
H	-2.883641	1.303619	-0.491360
H	-1.098369	2.503284	-1.775652
H	-2.565656	3.465178	-1.671794
H	-1.191116	3.861324	-0.642669

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	2.076189
S1	C6	1.851502
S2	C7	1.853574
S2	P3	2.087380
P3	O5	1.484733
P3	O4	1.594397
O4	C14	1.438222
C6	C10	1.518701
C6	C8	1.523646
C6	H16	1.093767
C7	C11	1.519313
C7	C9	1.521032
C7	H17	1.090221
C8	H18	1.090582
C8	H19	1.093568
C8	C12	1.523016
C9	H21	1.094701
C9	C13	1.517881
C9	H20	1.093553
C10	H24	1.091543
C10	H22	1.089522
C10	H23	1.090669
C11	H27	1.089594
C11	H25	1.091243
C11	H26	1.091580
C12	H30	1.090579
C12	H29	1.091966
C12	H28	1.090334
C13	H31	1.090531
C13	H33	1.090873
C13	H32	1.090006
C14	H35	1.091582
C14	H34	1.089164
C14	C15	1.508789
C15	H38	1.090116
C15	H37	1.090762
C15	H36	1.090314

Solvation input


CPCM Dielectric	-0.02159973Eh
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	-1683.32488563	Eh
Nuclear Repulsion	1586.41110177	Eh
Electronic Energy	-3269.73598741	Eh
One Electron Energy	-5470.69743643	Eh
Two Electron Energy	2200.96144903	Eh
Potential Energy	-3361.85618679	Eh
Kinetic Energy	1678.53130115	Eh
Virial Ratio	2.00285582
Dispersion correction	-0.018362192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16799	-3.55756	-0.38957
y	-11.11345	10.62284	-0.49061
z	-4.99210	3.23688	-1.75521
μ [Debye]			4.73706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32488563	Eh
Final Single Point Energy	-1683.34324783
CPCM Dielectric	-0.02159973	Eh
Nuclear Repulsion	1586.41110177	Eh
Dispersion correction	-0.018362192	Eh

Report data

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