Cadusafos_CONF980_octanol

Title:	Cadusafos_CONF980_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386960
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_CONF980_octanol
S	1.584309	1.023076	1.079077
S	-0.360289	-1.534584	0.313691
P	-0.383923	0.488494	0.731977
O	-0.818438	1.110606	-0.683690
O	-1.228191	0.904951	1.882047
C	2.428501	0.611880	-0.523905
C	-2.188216	-1.825841	0.138111
C	3.272783	-0.648517	-0.376401
C	-2.439146	-2.642956	-1.121256
C	3.215926	1.834539	-0.963296
C	-2.701347	-2.487132	1.401831
C	4.426208	-0.547234	0.607116
C	-2.112208	-1.911661	-2.411918
C	-1.217038	2.497967	-0.757851
C	-2.718136	2.630123	-0.706967
H	1.643938	0.421470	-1.257227
H	-2.667620	-0.851374	0.020779
H	3.662509	-0.887026	-1.371182
H	2.622869	-1.481772	-0.099786
H	-1.891413	-3.588400	-1.066877
H	-3.500737	-2.908779	-1.115567
H	3.766080	1.604700	-1.878454
H	3.939311	2.158252	-0.214451
H	2.553672	2.673858	-1.173186
H	-3.779129	-2.645670	1.324453
H	-2.517612	-1.863417	2.276066
H	-2.230981	-3.456846	1.569876
H	5.158234	0.203386	0.307065
H	4.951200	-1.500569	0.674640
H	4.083411	-0.297608	1.613064
H	-2.376761	-2.520680	-3.276972
H	-1.050631	-1.675340	-2.489566
H	-2.668147	-0.975115	-2.487055
H	-0.822794	2.864299	-1.705217
H	-0.744146	3.081225	0.036608
H	-3.193977	2.053552	-1.501091
H	-3.120603	2.303229	0.251570
H	-2.992845	3.676762	-0.845040

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	2.068863
S1	C6	1.857766
S2	P3	2.066003
S2	C7	1.859295
P3	O4	1.606219
P3	O5	1.486232
O4	C14	1.445390
C6	C10	1.519210
C6	C8	1.524195
C6	H16	1.090668
C7	H17	1.092328
C7	C11	1.515783
C7	C9	1.522054
C8	H18	1.094697
C8	H19	1.092345
C8	C12	1.519195
C9	H20	1.093999
C9	H21	1.094381
C9	C13	1.519042
C10	H22	1.092250
C10	H24	1.089537
C10	H23	1.090342
C11	H26	1.089525
C11	H25	1.092124
C11	H27	1.090793
C12	H28	1.090561
C12	H29	1.090424
C12	H30	1.091675
C13	H31	1.090509
C13	H33	1.091711
C13	H32	1.090331
C14	H34	1.089555
C14	C15	1.507763
C14	H35	1.093152
C15	H37	1.089786
C15	H38	1.090863
C15	H36	1.090638

Solvation input


CPCM Dielectric	-0.02272806Eh
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	-1683.32683333	Eh
Nuclear Repulsion	1579.24902920	Eh
Electronic Energy	-3262.57586253	Eh
One Electron Energy	-5456.27829152	Eh
Two Electron Energy	2193.70242899	Eh
Potential Energy	-3361.85970334	Eh
Kinetic Energy	1678.53287001	Eh
Virial Ratio	2.00285604
Dispersion correction	-0.018340584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29353	0.53338	0.23985
y	-3.58518	3.45107	-0.13412
z	-13.64360	11.31232	-2.33128
μ [Debye]			5.96667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32683333	Eh
Final Single Point Energy	-1683.34517391
CPCM Dielectric	-0.02272806	Eh
Nuclear Repulsion	1579.2490292	Eh
Dispersion correction	-0.018340584	Eh

Report data

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