Phenthoate_CONF190_octanol

Title:	Phenthoate_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381553
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_CONF190_octanol
S	0.254732	0.945533	0.635804
S	1.851807	-0.497697	-2.036762
P	2.016444	0.332793	-0.307290
O	-0.032725	-1.996680	0.588727
O	2.749491	-0.495989	0.844429
O	2.866928	1.693517	-0.259345
O	-2.262731	-1.970574	0.529119
C	-1.050194	-0.032378	-0.202636
C	-2.324033	0.761742	-0.148972
C	-1.198192	-1.432799	0.366054
C	-2.866600	1.272504	-1.321839
C	-2.960263	1.017693	1.063986
C	-4.034457	2.022857	-1.288877
C	-4.122946	1.771122	1.097208
C	-4.664312	2.274170	-0.079429
C	-0.010150	-3.378435	0.993133
C	1.431125	-3.805267	1.092082
C	4.008940	-1.132797	0.590144
C	2.635872	2.731778	-1.211954
H	-0.733942	-0.152026	-1.245953
H	-2.377082	1.079905	-2.268957
H	-2.552782	0.629178	1.990435
H	-4.450586	2.409002	-2.210384
H	-4.609612	1.964595	2.044407
H	-5.574292	2.859640	-0.051359
H	-0.519850	-3.483260	1.952930
H	-0.545915	-3.979224	0.255445
H	1.948662	-3.691302	0.139180
H	1.968154	-3.244614	1.856975
H	1.468484	-4.859522	1.367009
H	4.266245	-1.683418	1.491451
H	4.787973	-0.397051	0.387529
H	3.941040	-1.827206	-0.247704
H	2.815778	2.381276	-2.228932
H	3.335252	3.531150	-0.978431
H	1.617232	3.117725	-1.139645

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	2.090097
S1	C8	1.833609
S2	P3	1.925589
P3	O5	1.597089
P3	O6	1.605363
O4	C16	1.439896
O4	C10	1.313719
O5	C18	1.434014
O6	C19	1.427878
O7	C10	1.203759
C8	C10	1.518714
C8	H20	1.096741
C8	C9	1.502056
C9	C12	1.393401
C9	C11	1.389559
C11	H21	1.083400
C11	C13	1.388527
C12	C14	1.385854
C12	H22	1.084109
C13	C15	1.386593
C13	H23	1.082334
C14	C15	1.389464
C14	H24	1.082341
C15	H25	1.082417
C16	C17	1.506403
C16	H26	1.091784
C16	H27	1.091868
C17	H29	1.089859
C17	H30	1.090153
C17	H28	1.090346
C18	H33	1.090323
C18	H31	1.087080
C18	H32	1.090535
C19	H34	1.090625
C19	H36	1.091701
C19	H35	1.087502

Solvation input


CPCM Dielectric	-0.02634737Eh
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	-1906.36986165	Eh
Nuclear Repulsion	2010.77791831	Eh
Electronic Energy	-3917.14777997	Eh
One Electron Energy	-6622.61684179	Eh
Two Electron Energy	2705.46906183	Eh
Potential Energy	-3807.32125406	Eh
Kinetic Energy	1900.95139240	Eh
Virial Ratio	2.00285040
Dispersion correction	-0.018263232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39721	-1.19906	1.19815
y	-5.35798	5.70975	0.35177
z	2.07479	-1.85631	0.21848
μ [Debye]			3.22222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36986165	Eh
Final Single Point Energy	-1906.38812488
CPCM Dielectric	-0.02634737	Eh
Nuclear Repulsion	2010.77791831	Eh
Dispersion correction	-0.018263232	Eh

Report data

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