Cadusafos_CONF316_octanol

Title:	Cadusafos_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387024
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_CONF316_octanol
S	0.983556	0.690765	1.203478
S	-0.764730	-0.796900	-1.290980
P	-0.795457	0.708065	0.137610
O	-0.758549	1.939973	-0.882938
O	-1.905162	0.669830	1.124801
C	2.287019	0.844632	-0.098205
C	-1.007794	-2.285061	-0.218549
C	3.456974	-0.053814	0.290646
C	-2.499323	-2.582727	-0.102956
C	2.699815	2.295707	-0.253584
C	-0.205405	-3.420014	-0.831595
C	3.153925	-1.540563	0.228036
C	-2.805824	-3.768577	0.801039
C	-1.492756	3.158375	-0.628170
C	-0.950123	3.958236	0.531118
H	1.854220	0.475871	-1.031705
H	-0.594753	-2.047779	0.766030
H	3.819148	0.221786	1.285717
H	4.274284	0.175817	-0.399465
H	-3.008168	-1.697917	0.281500
H	-2.905846	-2.764996	-1.101434
H	3.464951	2.378193	-1.028604
H	3.117454	2.694432	0.671897
H	1.862980	2.926439	-0.548602
H	-0.271709	-4.308268	-0.202587
H	0.849145	-3.163318	-0.922096
H	-0.578323	-3.686583	-1.822255
H	2.357618	-1.825026	0.916890
H	4.036975	-2.125334	0.488016
H	2.849996	-1.836798	-0.777335
H	-2.368119	-3.639370	1.792600
H	-2.436152	-4.708707	0.392161
H	-3.883353	-3.875115	0.930924
H	-2.547011	2.918983	-0.478767
H	-1.410127	3.722791	-1.555432
H	-1.497684	4.900061	0.588330
H	-1.079945	3.447177	1.484878
H	0.105692	4.195707	0.402777

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	1.848532
S1	P3	2.073948
S2	P3	2.075267
S2	C7	1.850354
P3	O5	1.485750
P3	O4	1.600149
O4	C14	1.445154
C6	C10	1.516628
C6	H16	1.093033
C6	C8	1.525518
C7	C9	1.525328
C7	H17	1.093756
C7	C11	1.519135
C8	H18	1.094208
C8	C12	1.518612
C8	H19	1.094065
C9	H20	1.090696
C9	H21	1.093362
C9	C13	1.522298
C10	H22	1.092196
C10	H24	1.088647
C10	H23	1.090834
C11	H27	1.091574
C11	H25	1.090432
C11	H26	1.089109
C12	H28	1.090662
C12	H29	1.090561
C12	H30	1.091283
C13	H32	1.089809
C13	H31	1.091546
C13	H33	1.090545
C14	H35	1.088672
C14	H34	1.091368
C14	C15	1.509363
C15	H37	1.089813
C15	H36	1.090931
C15	H38	1.089775

Solvation input


CPCM Dielectric	-0.02085699Eh
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	-1683.32642167	Eh
Nuclear Repulsion	1583.25508890	Eh
Electronic Energy	-3266.58151057	Eh
One Electron Energy	-5464.30479586	Eh
Two Electron Energy	2197.72328529	Eh
Potential Energy	-3361.85979813	Eh
Kinetic Energy	1678.53337646	Eh
Virial Ratio	2.00285550
Dispersion correction	-0.019081590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.02454	-6.60871	1.41583
y	-8.64603	8.66887	0.02284
z	-0.14990	-0.82860	-0.97849
μ [Debye]			4.37496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32642167	Eh
Final Single Point Energy	-1683.34550326
CPCM Dielectric	-0.02085699	Eh
Nuclear Repulsion	1583.2550889	Eh
Dispersion correction	-0.019081590	Eh

Report data

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