Cadusafos_CONF1019_octanol

Title:	Cadusafos_CONF1019_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387057
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_CONF1019_octanol
S	1.627109	1.043588	-0.680700
S	-0.619907	-1.346924	-0.805066
P	-0.194303	0.452097	0.121957
O	-1.225204	1.444625	-0.597772
O	-0.242694	0.443111	1.608688
C	2.811507	0.461514	0.617289
C	-2.185133	-1.816956	0.077337
C	4.087107	1.277869	0.418431
C	-3.091959	-2.482885	-0.954192
C	3.021865	-1.036369	0.527011
C	-1.858376	-2.689402	1.273977
C	5.135824	0.987361	1.483199
C	-4.446579	-2.872267	-0.378578
C	-1.382161	2.799477	-0.120581
C	-2.602077	2.920606	0.756753
H	2.369323	0.725262	1.579152
H	-2.660117	-0.890899	0.409627
H	3.836581	2.340876	0.446591
H	4.504557	1.079005	-0.573041
H	-3.240988	-1.794420	-1.788548
H	-2.598151	-3.369592	-1.363228
H	3.690688	-1.374085	1.320154
H	3.461832	-1.318159	-0.430782
H	2.087117	-1.584398	0.644454
H	-1.406535	-3.633709	0.966118
H	-2.764376	-2.917296	1.838285
H	-1.170296	-2.188735	1.953314
H	5.980311	1.668886	1.376457
H	5.527863	-0.027228	1.413001
H	4.730478	1.121392	2.487967
H	-4.368689	-3.666786	0.363873
H	-5.104675	-3.232594	-1.170068
H	-4.938339	-2.019710	0.094176
H	-1.479130	3.415149	-1.014418
H	-0.484403	3.132123	0.406712
H	-3.503271	2.601694	0.232070
H	-2.502075	2.332234	1.668882
H	-2.736100	3.964163	1.044573

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	1.851049
S1	P3	2.076454
S2	P3	2.068088
S2	C7	1.857282
P3	O5	1.487545
P3	O4	1.601836
O4	C14	1.444981
C6	H16	1.090995
C6	C10	1.515274
C6	C8	1.527460
C7	H17	1.092524
C7	C9	1.526384
C7	C11	1.516535
C8	H18	1.092493
C8	H19	1.093996
C8	C12	1.522476
C9	H21	1.094261
C9	C13	1.522480
C9	H20	1.091945
C10	H23	1.091029
C10	H22	1.091078
C10	H24	1.089900
C11	H27	1.088862
C11	H25	1.091171
C11	H26	1.091428
C12	H28	1.090426
C12	H30	1.091709
C12	H29	1.089960
C13	H33	1.091869
C13	H32	1.090588
C13	H31	1.090211
C14	H34	1.089679
C14	C15	1.507509
C14	H35	1.093005
C15	H36	1.090481
C15	H37	1.090028
C15	H38	1.090786

Solvation input


CPCM Dielectric	-0.01943305Eh
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	-1683.32795312	Eh
Nuclear Repulsion	1540.47042138	Eh
Electronic Energy	-3223.79837450	Eh
One Electron Energy	-5379.02314265	Eh
Two Electron Energy	2155.22476815	Eh
Potential Energy	-3361.85158901	Eh
Kinetic Energy	1678.52363589	Eh
Virial Ratio	2.00286223
Dispersion correction	-0.016660734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00633	1.83228	-0.17405
y	-5.60659	5.79451	0.18792
z	8.92066	-9.05273	-0.13207
μ [Debye]			0.73251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32795312	Eh
Final Single Point Energy	-1683.34461385
CPCM Dielectric	-0.01943305	Eh
Nuclear Repulsion	1540.47042138	Eh
Dispersion correction	-0.016660734	Eh

Report data

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