Cadusafos_CONF801_octanol

Title:	Cadusafos_CONF801_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386987
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_CONF801_octanol
S	1.597967	-0.100847	-0.805633
S	-1.631271	-0.852566	-0.838842
P	-0.189150	0.221791	0.197025
O	-0.553844	1.723268	-0.227938
O	-0.126481	-0.050492	1.657892
C	2.849458	0.349955	0.482215
C	-1.591192	-2.484018	0.033026
C	2.851798	1.847333	0.765310
C	-2.963391	-3.128934	-0.132958
C	4.178384	-0.166593	-0.046648
C	-0.474569	-3.354989	-0.507718
C	3.839875	2.241111	1.854871
C	-4.101257	-2.389296	0.550876
C	-1.726287	2.382155	0.301450
C	-1.480736	3.868825	0.293881
H	2.578946	-0.202189	1.383898
H	-1.424813	-2.268130	1.089780
H	1.855015	2.162691	1.076904
H	3.075032	2.388829	-0.157464
H	-3.181745	-3.270139	-1.195633
H	-2.881931	-4.133661	0.291739
H	4.956209	-0.026492	0.704428
H	4.486614	0.364693	-0.948804
H	4.137095	-1.232282	-0.272461
H	-0.604375	-3.554390	-1.572190
H	-0.468818	-4.312593	0.017068
H	0.503300	-2.895929	-0.366596
H	3.665967	1.676356	2.772050
H	3.733813	3.298769	2.098349
H	4.875237	2.081699	1.556332
H	-5.026954	-2.961207	0.479874
H	-4.287587	-1.411924	0.105006
H	-3.890618	-2.234488	1.610600
H	-1.933590	2.031806	1.314495
H	-2.581957	2.125520	-0.325505
H	-0.652437	4.141878	0.948009
H	-1.268907	4.236314	-0.710605
H	-2.373996	4.380500	0.653680

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	1.851487
S1	P3	2.074417
S2	C7	1.850242
S2	P3	2.075326
P3	O5	1.487346
P3	O4	1.602507
O4	C14	1.445340
C6	C8	1.523906
C6	H16	1.091362
C6	C10	1.520711
C7	C11	1.515863
C7	C9	1.525253
C7	H17	1.091338
C8	H19	1.092961
C8	H18	1.090925
C8	C12	1.522662
C9	H21	1.093837
C9	H20	1.094027
C9	C13	1.519682
C10	H24	1.090133
C10	H22	1.090300
C10	H23	1.091401
C11	H26	1.091988
C11	H27	1.089440
C11	H25	1.090739
C12	H30	1.089271
C12	H29	1.090491
C12	H28	1.091059
C13	H32	1.090310
C13	H33	1.091489
C13	H31	1.090430
C14	C15	1.506831
C14	H34	1.091778
C14	H35	1.091378
C15	H36	1.090193
C15	H38	1.090495
C15	H37	1.090372

Solvation input


CPCM Dielectric	-0.01947208Eh
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	-1683.32861098	Eh
Nuclear Repulsion	1550.38956933	Eh
Electronic Energy	-3233.71818032	Eh
One Electron Energy	-5398.92997588	Eh
Two Electron Energy	2165.21179557	Eh
Potential Energy	-3361.85645086	Eh
Kinetic Energy	1678.52783988	Eh
Virial Ratio	2.00286011
Dispersion correction	-0.016665247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08522	-3.17147	-0.08625
y	0.71771	-0.72440	-0.00669
z	7.49626	-7.58309	-0.08684
μ [Debye]			0.31156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32861098	Eh
Final Single Point Energy	-1683.34527623
CPCM Dielectric	-0.01947208	Eh
Nuclear Repulsion	1550.38956933	Eh
Dispersion correction	-0.016665247	Eh

Report data

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