Phenthoate_CONF97_octanol

Title:	Phenthoate_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381532
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_CONF97_octanol
S	1.282835	-0.475208	0.653189
S	1.461327	1.395911	-2.203335
P	1.725810	1.338340	-0.302048
O	-1.421732	-2.817187	-0.725718
O	3.215156	1.558704	0.245669
O	0.916747	2.491103	0.440426
O	-0.353305	-2.778829	1.245746
C	-0.295527	-0.852697	-0.195579
C	-1.398817	0.106222	0.175962
C	-0.673669	-2.265280	0.204972
C	-2.059277	0.813526	-0.821378
C	-1.761692	0.297499	1.507436
C	-3.064626	1.713614	-0.492194
C	-2.765242	1.195340	1.833799
C	-3.417297	1.908348	0.834559
C	-1.941449	-4.143983	-0.507592
C	-0.912207	-5.214094	-0.786523
C	4.324743	0.880337	-0.351008
C	0.967025	2.705487	1.854909
H	-0.118804	-0.816171	-1.272476
H	-1.780652	0.670426	-1.857820
H	-1.252735	-0.244199	2.295580
H	-3.566897	2.266422	-1.275574
H	-3.038094	1.340976	2.871094
H	-4.196062	2.614734	1.091941
H	-2.342985	-4.224080	0.503549
H	-2.773634	-4.221117	-1.205155
H	-1.393865	-6.190454	-0.719147
H	-0.499673	-5.117306	-1.791194
H	-0.092157	-5.200387	-0.069549
H	4.359975	1.054403	-1.426884
H	4.281681	-0.193217	-0.161308
H	5.223175	1.286462	0.106771
H	0.104357	3.316563	2.108645
H	1.877356	3.237556	2.129774
H	0.911716	1.769072	2.411482

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	C8	1.831429
S1	P3	2.097060
S2	P3	1.920458
P3	O5	1.602094
P3	O6	1.592078
O4	C16	1.441552
O4	C10	1.315440
O5	C18	1.430870
O6	C19	1.431520
O7	C10	1.203983
C8	H20	1.091912
C8	C10	1.516187
C8	C9	1.508250
C9	C12	1.393229
C9	C11	1.389667
C11	H21	1.082738
C11	C13	1.388973
C12	C14	1.385548
C12	H22	1.083349
C13	C15	1.386568
C13	H23	1.082385
C14	C15	1.389977
C14	H24	1.082423
C15	H25	1.082452
C16	H26	1.090895
C16	H27	1.088612
C16	C17	1.510721
C17	H29	1.090374
C17	H28	1.090785
C17	H30	1.089368
C18	H33	1.087051
C18	H32	1.091036
C18	H31	1.090435
C19	H36	1.090736
C19	H35	1.089656
C19	H34	1.087195

Solvation input


CPCM Dielectric	-0.02479136Eh
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	-1906.37031749	Eh
Nuclear Repulsion	2018.60576917	Eh
Electronic Energy	-3924.97608666	Eh
One Electron Energy	-6638.28400317	Eh
Two Electron Energy	2713.30791651	Eh
Potential Energy	-3807.32585169	Eh
Kinetic Energy	1900.95553420	Eh
Virial Ratio	2.00284845
Dispersion correction	-0.018939756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49661	6.08109	-0.41552
y	-9.51193	8.99969	-0.51224
z	3.69367	-2.94960	0.74406
μ [Debye]			2.52737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37031749	Eh
Final Single Point Energy	-1906.38925724
CPCM Dielectric	-0.02479136	Eh
Nuclear Repulsion	2018.60576917	Eh
Dispersion correction	-0.018939756	Eh

Report data

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