Cadusafos_CONF922_octanol

Title:	Cadusafos_CONF922_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386971
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_CONF922_octanol
S	1.490113	1.337108	-0.595456
S	-0.609350	-1.136299	-1.036428
P	-0.288571	0.549619	0.131271
O	-1.344946	1.611415	-0.431142
O	-0.332812	0.290117	1.594950
C	2.679316	0.053594	0.005955
C	-1.328536	-2.348818	0.165868
C	3.207360	0.409392	1.390751
C	-2.846936	-2.398162	0.079983
C	3.765923	-0.074657	-1.048036
C	-0.689724	-3.693748	-0.135308
C	3.992674	-0.732884	2.022558
C	-3.551606	-1.091350	0.399167
C	-1.662338	2.818200	0.299024
C	-3.134570	3.097531	0.145004
H	2.123383	-0.887444	0.053696
H	-1.023074	-2.016178	1.158428
H	2.370683	0.665573	2.042044
H	3.833861	1.302902	1.320062
H	-3.144556	-2.753438	-0.910643
H	-3.171368	-3.166196	0.789447
H	4.481672	-0.844357	-0.756879
H	4.317444	0.858830	-1.173995
H	3.352497	-0.360386	-2.014769
H	-0.918051	-4.034817	-1.146487
H	-1.074858	-4.442483	0.559209
H	0.393429	-3.659182	-0.022800
H	4.296996	-0.472011	3.036986
H	4.898625	-0.976951	1.466721
H	3.386388	-1.638887	2.086410
H	-4.630079	-1.243758	0.455785
H	-3.372265	-0.338748	-0.368592
H	-3.226812	-0.682877	1.357848
H	-1.061867	3.631910	-0.111195
H	-1.401272	2.705522	1.352651
H	-3.385544	4.009144	0.688561
H	-3.409562	3.245245	-0.899791
H	-3.738650	2.287054	0.554764

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	1.850218
S1	P3	2.076533
S2	P3	2.075750
S2	C7	1.852821
P3	O5	1.487163
P3	O4	1.599890
O4	C14	1.445756
C6	C10	1.519230
C6	C8	1.524166
C6	H16	1.094026
C7	C11	1.519087
C7	C9	1.521627
C7	H17	1.090473
C8	H19	1.093554
C8	H18	1.090798
C8	C12	1.523382
C9	C13	1.518616
C9	H20	1.093681
C9	H21	1.094747
C10	H23	1.091531
C10	H24	1.089557
C10	H22	1.090645
C11	H27	1.089529
C11	H25	1.091304
C11	H26	1.091461
C12	H28	1.090748
C12	H30	1.092017
C12	H29	1.090537
C13	H33	1.091518
C13	H31	1.090659
C13	H32	1.089966
C14	C15	1.506391
C14	H35	1.091321
C14	H34	1.091315
C15	H36	1.090633
C15	H38	1.090729
C15	H37	1.090430

Solvation input


CPCM Dielectric	-0.01856257Eh
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	-1683.32759286	Eh
Nuclear Repulsion	1568.18128536	Eh
Electronic Energy	-3251.50887822	Eh
One Electron Energy	-5434.46743963	Eh
Two Electron Energy	2182.95856141	Eh
Potential Energy	-3361.85527359	Eh
Kinetic Energy	1678.52768073	Eh
Virial Ratio	2.00285960
Dispersion correction	-0.017739407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29912	-0.20623	0.09289
y	-8.53906	8.12396	-0.41510
z	7.35616	-7.46481	-0.10865
μ [Debye]			1.11590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32759286	Eh
Final Single Point Energy	-1683.34533227
CPCM Dielectric	-0.01856257	Eh
Nuclear Repulsion	1568.18128536	Eh
Dispersion correction	-0.017739407	Eh

Report data

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