Cadusafos_CONF1127_octanol

Title:	Cadusafos_CONF1127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387044
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_CONF1127_octanol
S	1.692786	1.081060	-0.628946
S	-0.752986	-1.018214	-0.872747
P	-0.204932	0.723281	0.112644
O	-1.013286	1.906378	-0.604354
O	-0.349545	0.657870	1.592129
C	2.647861	-0.243310	0.249269
C	-2.141554	-1.622316	0.203051
C	3.229924	0.273341	1.559510
C	-3.216922	-2.233463	-0.691636
C	3.685193	-0.774114	-0.725189
C	-1.602714	-2.567522	1.259095
C	4.269471	1.372121	1.416394
C	-2.793076	-3.461517	-1.481987
C	-1.664283	2.946434	0.156046
C	-3.077394	2.558671	0.511211
H	1.938999	-1.044723	0.470016
H	-2.572152	-0.743937	0.686795
H	3.677200	-0.586088	2.069339
H	2.414570	0.614129	2.200329
H	-4.055271	-2.495993	-0.039154
H	-3.589994	-1.464975	-1.372098
H	3.211408	-1.252330	-1.581859
H	4.305776	-1.520232	-0.224821
H	4.346819	0.007258	-1.100451
H	-0.901552	-2.060376	1.920035
H	-1.090245	-3.424650	0.822595
H	-2.425423	-2.943848	1.871899
H	5.150786	1.036746	0.868259
H	4.608142	1.703525	2.398684
H	3.866935	2.246347	0.901377
H	-3.619626	-3.817559	-2.097836
H	-2.496109	-4.285876	-0.832968
H	-1.960010	-3.251798	-2.156203
H	-1.651421	3.822499	-0.491268
H	-1.085104	3.189114	1.048884
H	-3.661747	2.324446	-0.379116
H	-3.105408	1.700096	1.183305
H	-3.563367	3.392675	1.019532

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	2.068646
S1	C6	1.854019
S2	P3	2.074648
S2	C7	1.857526
P3	O4	1.602261
P3	O5	1.487974
O4	C14	1.443510
C6	C8	1.523961
C6	H16	1.092464
C6	C10	1.519006
C7	H17	1.091317
C7	C9	1.526559
C7	C11	1.516243
C8	C12	1.519361
C8	H19	1.091599
C8	H18	1.094806
C9	H20	1.094296
C9	C13	1.520663
C9	H21	1.092147
C10	H23	1.091872
C10	H24	1.090464
C10	H22	1.089517
C11	H26	1.089874
C11	H27	1.092703
C11	H25	1.088883
C12	H29	1.090605
C12	H30	1.091581
C12	H28	1.090708
C13	H32	1.090405
C13	H31	1.090514
C13	H33	1.092039
C14	C15	1.507775
C14	H34	1.089344
C14	H35	1.091559
C15	H38	1.090927
C15	H37	1.090709
C15	H36	1.090418

Solvation input


CPCM Dielectric	-0.01954156Eh
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	-1683.32563861	Eh
Nuclear Repulsion	1561.58630582	Eh
Electronic Energy	-3244.91194443	Eh
One Electron Energy	-5421.29115267	Eh
Two Electron Energy	2176.37920824	Eh
Potential Energy	-3361.85100244	Eh
Kinetic Energy	1678.52536383	Eh
Virial Ratio	2.00285982
Dispersion correction	-0.017433958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35008	0.87143	-0.47866
y	-9.79335	9.33410	-0.45925
z	6.09595	-6.13026	-0.03431
μ [Debye]			1.68833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32563861	Eh
Final Single Point Energy	-1683.34307257
CPCM Dielectric	-0.01954156	Eh
Nuclear Repulsion	1561.58630582	Eh
Dispersion correction	-0.017433958	Eh

Report data

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