Cadusafos_CONF777_octanol

Title:	Cadusafos_CONF777_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386991
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_CONF777_octanol
S	1.297936	1.514126	-0.811918
S	-0.711551	-0.993361	-1.261573
P	-0.260985	0.493301	0.110207
O	-1.468736	1.527064	-0.104222
O	-0.039622	0.060245	1.516383
C	2.851167	0.749385	-0.157061
C	-1.872771	-2.122025	-0.367562
C	2.884705	-0.762869	-0.344610
C	-1.109123	-3.048628	0.572724
C	3.142060	1.219417	1.256043
C	-3.035611	-1.389066	0.276268
C	4.262117	-1.352380	-0.069000
C	-1.982498	-4.161162	1.136776
C	-1.573547	2.716853	0.708363
C	-2.997700	3.203529	0.646866
H	3.586663	1.194788	-0.834018
H	-2.257136	-2.713093	-1.204800
H	2.590635	-1.002276	-1.368219
H	2.151225	-1.236388	0.311996
H	-0.273918	-3.491773	0.026028
H	-0.675815	-2.467214	1.388133
H	4.147191	0.914584	1.551854
H	2.439423	0.800730	1.974814
H	3.099733	2.305657	1.328827
H	-3.796753	-2.107870	0.582175
H	-3.507629	-0.694192	-0.416901
H	-2.730929	-0.839634	1.167428
H	4.551774	-1.258109	0.977807
H	5.032602	-0.870413	-0.674048
H	4.272221	-2.415406	-0.312331
H	-1.377318	-4.862904	1.711908
H	-2.472709	-4.727023	0.341770
H	-2.757595	-3.782230	1.803625
H	-0.885438	3.470532	0.319685
H	-1.285264	2.496493	1.738156
H	-3.299881	3.434066	-0.375108
H	-3.689356	2.467973	1.058455
H	-3.089719	4.116673	1.235619

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	1.850998
S1	P3	2.079094
S2	P3	2.072427
S2	C7	1.849749
P3	O5	1.487908
P3	O4	1.604153
O4	C14	1.444603
C6	C10	1.517370
C6	H16	1.094353
C6	C8	1.524209
C7	C9	1.525087
C7	H17	1.094562
C7	C11	1.517874
C8	C12	1.523400
C8	H18	1.091590
C8	H19	1.092403
C9	C13	1.522718
C9	H21	1.091187
C9	H20	1.092164
C10	H24	1.089498
C10	H22	1.091199
C10	H23	1.088866
C11	H27	1.090354
C11	H25	1.090686
C11	H26	1.089098
C12	H28	1.090226
C12	H30	1.090567
C12	H29	1.091798
C13	H31	1.090624
C13	H33	1.090437
C13	H32	1.092035
C14	C15	1.506269
C14	H35	1.091851
C14	H34	1.092061
C15	H38	1.090380
C15	H37	1.090338
C15	H36	1.090363

Solvation input


CPCM Dielectric	-0.01864058Eh
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	-1683.32478929	Eh
Nuclear Repulsion	1572.51084319	Eh
Electronic Energy	-3255.83563249	Eh
One Electron Energy	-5443.33973810	Eh
Two Electron Energy	2187.50410562	Eh
Potential Energy	-3361.84842442	Eh
Kinetic Energy	1678.52363513	Eh
Virial Ratio	2.00286034
Dispersion correction	-0.018210845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50060	-0.51453	-0.01393
y	-9.97879	9.98263	0.00385
z	10.33753	-10.48393	-0.14639
μ [Debye]			0.37391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32478929	Eh
Final Single Point Energy	-1683.34300014
CPCM Dielectric	-0.01864058	Eh
Nuclear Repulsion	1572.51084319	Eh
Dispersion correction	-0.018210845	Eh

Report data

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