Cadusafos_CONF847_octanol

Title:	Cadusafos_CONF847_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386981
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_CONF847_octanol
S	1.845953	0.129282	-0.801384
S	-1.042569	-1.207215	-1.000670
P	0.186854	-0.263256	0.383523
O	-0.479972	1.146758	0.758219
O	0.447372	-1.008533	1.641352
C	2.953210	0.857822	0.504749
C	-2.423650	-1.727094	0.131897
C	3.748032	1.976840	-0.161912
C	-3.706256	-1.675516	-0.694132
C	3.809612	-0.235570	1.112092
C	-2.124117	-3.092361	0.718795
C	4.679220	2.687887	0.810107
C	-4.940885	-2.034457	0.121319
C	-0.896954	2.105156	-0.229048
C	-2.386995	2.319069	-0.151325
H	2.310134	1.298351	1.270153
H	-2.489951	-0.980903	0.927442
H	3.049547	2.700836	-0.586736
H	4.328082	1.572208	-0.996617
H	-3.826098	-0.669177	-1.101504
H	-3.621443	-2.352045	-1.549718
H	3.199352	-1.044096	1.510397
H	4.400470	0.162234	1.938857
H	4.497372	-0.656183	0.376945
H	-1.166106	-3.104442	1.234486
H	-2.106352	-3.860841	-0.055340
H	-2.888773	-3.365302	1.447993
H	4.137150	3.056756	1.683240
H	5.146393	3.546493	0.326510
H	5.481076	2.040048	1.164377
H	-5.842207	-1.888175	-0.474958
H	-5.029215	-1.405586	1.009393
H	-4.934208	-3.074591	0.447358
H	-0.608234	1.785326	-1.233113
H	-0.356150	3.028333	-0.017238
H	-2.675303	3.093984	-0.862867
H	-2.937492	1.412896	-0.407431
H	-2.696627	2.646538	0.841350

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	1.860852
S1	P3	2.076223
S2	C7	1.860206
S2	P3	2.078107
P3	O4	1.604118
P3	O5	1.485073
O4	C14	1.437740
C6	H16	1.092454
C6	C10	1.515848
C6	C8	1.525903
C7	C9	1.526454
C7	C11	1.515956
C7	H17	1.092744
C8	H19	1.094037
C8	H18	1.092029
C8	C12	1.522340
C9	H20	1.092260
C9	H21	1.094035
C9	C13	1.522533
C10	H23	1.091284
C10	H22	1.088475
C10	H24	1.091041
C11	H25	1.088057
C11	H27	1.091295
C11	H26	1.090946
C12	H29	1.090560
C12	H30	1.090035
C12	H28	1.091909
C13	H31	1.090562
C13	H33	1.090057
C13	H32	1.091768
C14	H34	1.092610
C14	C15	1.507323
C14	H35	1.090682
C15	H38	1.090189
C15	H36	1.090828
C15	H37	1.090773

Solvation input


CPCM Dielectric	-0.02328449Eh
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	-1683.32542598	Eh
Nuclear Repulsion	1547.68163290	Eh
Electronic Energy	-3231.00705888	Eh
One Electron Energy	-5393.03447836	Eh
Two Electron Energy	2162.02741947	Eh
Potential Energy	-3361.84223120	Eh
Kinetic Energy	1678.51680521	Eh
Virial Ratio	2.00286480
Dispersion correction	-0.017516713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36410	4.62929	-0.73481
y	5.67349	-4.17668	1.49681
z	4.26995	-5.10618	-0.83623
μ [Debye]			4.74144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32542598	Eh
Final Single Point Energy	-1683.34294269
CPCM Dielectric	-0.02328449	Eh
Nuclear Repulsion	1547.6816329	Eh
Dispersion correction	-0.017516713	Eh

Report data

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