Cadusafos_CONF1177_octanol

Title:	Cadusafos_CONF1177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387040
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_CONF1177_octanol
S	1.541151	0.216927	-1.060159
S	-1.585126	-0.649727	-0.995309
P	-0.191386	0.497917	0.037778
O	-0.630869	1.980927	-0.381204
O	-0.136811	0.221736	1.498606
C	2.923875	1.107280	-0.191266
C	-1.603727	-2.214729	-0.010883
C	3.806507	0.118352	0.562135
C	-2.936711	-2.889419	-0.330332
C	2.487299	2.307009	0.628186
C	-0.391610	-3.069178	-0.321461
C	3.174171	-0.568494	1.758734
C	-3.133147	-4.186864	0.441376
C	-1.740948	2.625486	0.283240
C	-1.277742	3.477157	1.438943
H	3.495025	1.478793	-1.045392
H	-1.598273	-1.920366	1.039683
H	4.690261	0.678077	0.885965
H	4.171652	-0.635094	-0.139929
H	-3.748166	-2.199947	-0.086661
H	-3.005166	-3.088542	-1.404009
H	1.866963	2.040582	1.481969
H	1.951248	3.034205	0.020875
H	3.379843	2.801132	1.016986
H	0.539212	-2.542489	-0.110931
H	-0.377649	-3.374654	-1.368816
H	-0.394336	-3.969661	0.294775
H	2.327670	-1.190711	1.466754
H	2.828332	0.142084	2.509866
H	3.903367	-1.220150	2.241510
H	-4.148647	-4.558734	0.301665
H	-2.980746	-4.042334	1.512591
H	-2.452876	-4.970792	0.109068
H	-2.475557	1.884832	0.610676
H	-2.217682	3.236375	-0.482734
H	-0.835135	2.879141	2.234658
H	-0.553859	4.227634	1.119912
H	-2.136532	4.003492	1.857968

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	1.860008
S1	P3	2.070291
S2	C7	1.848965
S2	P3	2.080112
P3	O5	1.487707
P3	O4	1.602501
O4	C14	1.445413
C6	C10	1.517053
C6	H16	1.092596
C6	C8	1.524674
C7	C11	1.515180
C7	H17	1.091040
C7	C9	1.527776
C8	C12	1.517714
C8	H19	1.092660
C8	H18	1.095070
C9	H20	1.092340
C9	H21	1.094129
C9	C13	1.522328
C10	H24	1.091768
C10	H22	1.088460
C10	H23	1.088573
C11	H25	1.090025
C11	H26	1.091083
C11	H27	1.091157
C12	H30	1.090621
C12	H29	1.090287
C12	H28	1.090399
C13	H33	1.089835
C13	H32	1.091612
C13	H31	1.090434
C14	H34	1.093359
C14	H35	1.089576
C14	C15	1.508494
C15	H36	1.089351
C15	H38	1.090931
C15	H37	1.090414

Solvation input


CPCM Dielectric	-0.01956428Eh
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	-1683.32396348	Eh
Nuclear Repulsion	1573.52262598	Eh
Electronic Energy	-3256.84658947	Eh
One Electron Energy	-5445.39338414	Eh
Two Electron Energy	2188.54679467	Eh
Potential Energy	-3361.84633364	Eh
Kinetic Energy	1678.52237016	Eh
Virial Ratio	2.00286061
Dispersion correction	-0.018613543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37913	-2.30103	0.07810
y	-6.48087	6.72402	0.24315
z	11.82737	-11.89728	-0.06990
μ [Debye]			0.67301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32396348	Eh
Final Single Point Energy	-1683.34257702
CPCM Dielectric	-0.01956428	Eh
Nuclear Repulsion	1573.52262598	Eh
Dispersion correction	-0.018613543	Eh

Report data

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