Cadusafos_CONF546_octanol

Title:	Cadusafos_CONF546_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387007
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_CONF546_octanol
S	1.392700	0.323195	-1.220906
S	-1.729649	-0.309625	-0.823303
P	-0.174195	0.728244	0.077492
O	-0.558143	2.249525	-0.243747
O	0.069006	0.425561	1.514449
C	2.918752	0.696956	-0.245353
C	-1.264309	-2.043298	-0.366209
C	3.264104	-0.398267	0.755563
C	-1.862652	-2.411929	0.986098
C	2.891250	2.083350	0.372898
C	-1.718235	-2.942136	-1.503943
C	3.379510	-1.791527	0.162011
C	-1.390687	-3.770228	1.485800
C	-1.234325	3.084146	0.722642
C	-2.678747	2.700356	0.928101
H	3.668148	0.687821	-1.043032
H	-0.172502	-2.073368	-0.308191
H	2.537921	-0.396467	1.569394
H	4.223237	-0.116596	1.200846
H	-1.587616	-1.650619	1.716947
H	-2.953615	-2.396096	0.914870
H	2.639053	2.849872	-0.358712
H	3.880229	2.317160	0.771615
H	2.186163	2.148712	1.201296
H	-2.803475	-2.928897	-1.620343
H	-1.418855	-3.972523	-1.308755
H	-1.268175	-2.646615	-2.451219
H	3.757263	-2.494458	0.905215
H	4.065902	-1.811902	-0.686839
H	2.415996	-2.168113	-0.181634
H	-1.763175	-3.954826	2.494010
H	-0.300713	-3.820747	1.526808
H	-1.738813	-4.590652	0.857824
H	-1.158807	4.089526	0.311576
H	-0.686891	3.070359	1.666338
H	-3.227317	2.676153	-0.013577
H	-2.784565	1.733035	1.419224
H	-3.150650	3.446903	1.568626

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	1.849388
S1	P3	2.074864
S2	C7	1.852322
S2	P3	2.075582
P3	O4	1.601533
P3	O5	1.488492
O4	C14	1.444895
C6	C10	1.518249
C6	H16	1.094518
C6	C8	1.523356
C7	C11	1.519341
C7	C9	1.524020
C7	H17	1.093761
C8	H18	1.090718
C8	H19	1.094327
C8	C12	1.518814
C9	H21	1.093400
C9	C13	1.522310
C9	H20	1.090586
C10	H24	1.089800
C10	H23	1.091660
C10	H22	1.089226
C11	H26	1.090607
C11	H25	1.091545
C11	H27	1.089596
C12	H29	1.091831
C12	H30	1.090077
C12	H28	1.090487
C13	H33	1.090248
C13	H31	1.090555
C13	H32	1.091914
C14	C15	1.508596
C14	H34	1.088792
C14	H35	1.091071
C15	H38	1.091007
C15	H37	1.090004
C15	H36	1.090079

Solvation input


CPCM Dielectric	-0.01877734Eh
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	-1683.32554508	Eh
Nuclear Repulsion	1589.01581633	Eh
Electronic Energy	-3272.34136142	Eh
One Electron Energy	-5476.26311036	Eh
Two Electron Energy	2203.92174895	Eh
Potential Energy	-3361.85902989	Eh
Kinetic Energy	1678.53348481	Eh
Virial Ratio	2.00285491
Dispersion correction	-0.018592813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63236	-3.28876	0.34361
y	-11.57605	11.56079	-0.01526
z	8.99601	-9.08293	-0.08692
μ [Debye]			0.90173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32554508	Eh
Final Single Point Energy	-1683.3441379
CPCM Dielectric	-0.01877734	Eh
Nuclear Repulsion	1589.01581633	Eh
Dispersion correction	-0.018592813	Eh

Report data

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