Cadusafos_CONF957_octanol

Title:	Cadusafos_CONF957_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386967
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_CONF957_octanol
S	1.514881	-0.117052	-0.982082
S	-1.685822	-0.762400	-0.974922
P	-0.243279	0.358048	0.007265
O	-0.587188	1.835568	-0.508357
O	-0.179198	0.181422	1.482848
C	2.775981	0.241609	0.324408
C	-1.382125	-2.429297	-0.222174
C	2.926260	1.740391	0.555029
C	-2.174420	-2.620024	1.065279
C	4.057081	-0.430518	-0.142928
C	-1.686181	-3.463726	-1.292457
C	3.863617	2.068508	1.709559
C	-3.684346	-2.642092	0.900741
C	-1.672719	2.575719	0.098186
C	-1.173939	3.471002	1.204132
H	2.424813	-0.245826	1.235431
H	-0.315098	-2.472319	0.007805
H	1.950386	2.178456	0.771927
H	3.279301	2.213126	-0.365203
H	-1.842148	-3.566901	1.502961
H	-1.890067	-1.843187	1.776191
H	3.915550	-1.498188	-0.311064
H	4.830153	-0.324474	0.618779
H	4.435521	0.015310	-1.064393
H	-1.560433	-4.464498	-0.874371
H	-1.007754	-3.366864	-2.139354
H	-2.707042	-3.389576	-1.668555
H	3.881387	3.144428	1.886478
H	4.890128	1.755641	1.518232
H	3.535234	1.590820	2.634520
H	-4.021751	-3.483984	0.295249
H	-4.054826	-1.726042	0.436950
H	-4.169017	-2.731423	1.873604
H	-2.446747	1.896125	0.464656
H	-2.111259	3.159226	-0.710484
H	-2.006524	4.065714	1.582332
H	-0.768194	2.898126	2.037411
H	-0.408926	4.160615	0.846725

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	2.072596
S1	C6	1.850926
S2	C7	1.854025
S2	P3	2.073891
P3	O4	1.602250
P3	O5	1.487497
O4	C14	1.447099
C6	H16	1.091272
C6	C10	1.520321
C6	C8	1.523850
C7	C11	1.519210
C7	C9	1.523694
C7	H17	1.092377
C8	H19	1.093135
C8	H18	1.091456
C8	C12	1.522905
C9	H20	1.094781
C9	C13	1.519025
C9	H21	1.090747
C10	H24	1.091365
C10	H22	1.090055
C10	H23	1.090451
C11	H25	1.091858
C11	H27	1.090461
C11	H26	1.089440
C12	H29	1.090053
C12	H28	1.090514
C12	H30	1.091592
C13	H31	1.090525
C13	H33	1.090573
C13	H32	1.091561
C14	H34	1.093283
C14	H35	1.089378
C14	C15	1.507790
C15	H37	1.089573
C15	H36	1.090832
C15	H38	1.090207

Solvation input


CPCM Dielectric	-0.01891845Eh
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	-1683.32802772	Eh
Nuclear Repulsion	1561.81433887	Eh
Electronic Energy	-3245.14236658	Eh
One Electron Energy	-5421.80150560	Eh
Two Electron Energy	2176.65913901	Eh
Potential Energy	-3361.85524207	Eh
Kinetic Energy	1678.52721435	Eh
Virial Ratio	2.00286013
Dispersion correction	-0.017328317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.74583	-3.58299	0.16283
y	-1.81046	1.67917	-0.13129
z	10.43629	-10.46521	-0.02891
μ [Debye]			0.53671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32802772	Eh
Final Single Point Energy	-1683.34535603
CPCM Dielectric	-0.01891845	Eh
Nuclear Repulsion	1561.81433887	Eh
Dispersion correction	-0.017328317	Eh

Report data

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