Phenthoate_CONF186_octanol

Title:	Phenthoate_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF186_octanol
S	1.230145	-0.877190	0.061268
S	1.534878	2.010572	-1.771180
P	1.895621	1.096811	-0.113061
O	-0.647899	-2.939781	-0.047105
O	3.419067	0.754851	0.225429
O	1.440322	1.868927	1.209928
O	-1.609001	-2.390847	-1.995550
C	-0.377789	-0.727604	-0.801406
C	-1.402849	0.086928	-0.051169
C	-0.939683	-2.119244	-1.034377
C	-2.082484	1.098140	-0.721109
C	-1.713630	-0.180136	1.280207
C	-3.066437	1.832113	-0.072297
C	-2.698682	0.551335	1.924980
C	-3.378692	1.558597	1.250866
C	-1.214574	-4.264959	-0.041769
C	-2.633933	-4.261292	0.474549
C	4.394756	1.802349	0.293271
C	0.415236	2.858573	1.286176
H	-0.196682	-0.280796	-1.780346
H	-1.840326	1.314633	-1.754006
H	-1.183056	-0.951826	1.823701
H	-3.586752	2.618354	-0.603892
H	-2.935253	0.335953	2.959092
H	-4.146867	2.128384	1.757791
H	-1.145702	-4.704990	-1.037242
H	-0.563055	-4.830746	0.621601
H	-2.695460	-3.805884	1.463414
H	-3.316447	-3.737362	-0.193844
H	-2.981134	-5.291520	0.561227
H	5.364735	1.318809	0.374695
H	4.234002	2.433994	1.166958
H	4.378698	2.416854	-0.607876
H	0.767999	3.639013	1.957942
H	-0.492854	2.416849	1.694243
H	0.200830	3.299341	0.312802

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	2.090437
S1	C8	1.830856
S2	P3	1.927292
P3	O5	1.597623
P3	O6	1.598049
O4	C10	1.316482
O4	C16	1.441265
O5	C18	1.433117
O6	C19	1.426890
O7	C10	1.202335
C8	C10	1.518770
C8	H20	1.091220
C8	C9	1.508995
C9	C11	1.390422
C9	C12	1.393008
C11	H21	1.082768
C11	C13	1.388466
C12	H22	1.082774
C12	C14	1.386041
C13	C15	1.386750
C13	H23	1.082357
C14	C15	1.389755
C14	H24	1.082471
C15	H25	1.082462
C16	C17	1.510357
C16	H26	1.090567
C16	H27	1.088417
C17	H28	1.090429
C17	H30	1.090611
C17	H29	1.089531
C18	H32	1.090021
C18	H33	1.090844
C18	H31	1.086876
C19	H34	1.088484
C19	H35	1.089158
C19	H36	1.089818

Solvation input


CPCM Dielectric	-0.02360834Eh
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	-1906.36738242	Eh
Nuclear Repulsion	2024.47670542	Eh
Electronic Energy	-3930.84408784	Eh
One Electron Energy	-6649.66542885	Eh
Two Electron Energy	2718.82134101	Eh
Potential Energy	-3807.33285431	Eh
Kinetic Energy	1900.96547189	Eh
Virial Ratio	2.00284167
Dispersion correction	-0.019974844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35086	11.04199	-0.30887
y	-2.82282	3.12053	0.29771
z	8.96542	-6.86835	2.09707
μ [Debye]			5.44071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36738242	Eh
Final Single Point Energy	-1906.38735726
CPCM Dielectric	-0.02360834	Eh
Nuclear Repulsion	2024.47670542	Eh
Dispersion correction	-0.019974844	Eh

Report data

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