Phenthoate_CONF220_octanol

Title:	Phenthoate_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381549
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_CONF220_octanol
S	1.098951	-0.893390	0.089309
S	1.584804	1.966296	-1.744241
P	1.868748	1.043853	-0.076869
O	-0.899448	-2.872655	-0.111247
O	3.363408	0.627031	0.300926
O	1.436390	1.854437	1.233634
O	-1.664349	-2.286898	-2.128415
C	-0.465972	-0.672603	-0.837403
C	-1.481929	0.179916	-0.118661
C	-1.065720	-2.038636	-1.115153
C	-2.088966	1.226818	-0.802686
C	-1.847828	-0.079072	1.200282
C	-3.053989	2.006794	-0.179085
C	-2.813844	0.697771	1.819486
C	-3.419924	1.742950	1.132071
C	-1.485870	-4.186624	-0.209007
C	-1.222355	-4.902942	1.088803
C	4.376585	1.632858	0.435552
C	0.426677	2.863094	1.283146
H	-0.223871	-0.223048	-1.801808
H	-1.803877	1.436619	-1.826013
H	-1.373740	-0.879751	1.753896
H	-3.516564	2.822084	-0.720219
H	-3.092711	0.488555	2.844226
H	-4.172144	2.349683	1.619660
H	-2.557092	-4.090659	-0.394557
H	-1.038658	-4.717333	-1.051623
H	-1.671101	-4.381352	1.934749
H	-1.664803	-5.898096	1.039772
H	-0.155184	-5.022462	1.277861
H	4.213440	2.239451	1.326315
H	4.412627	2.278701	-0.443088
H	5.324580	1.109150	0.528301
H	0.765064	3.620220	1.988091
H	-0.509262	2.434275	1.638668
H	0.269648	3.329593	0.310856

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	2.091199
S1	C8	1.832082
S2	P3	1.926566
P3	O5	1.597022
P3	O6	1.600437
O4	C16	1.442207
O4	C10	1.315698
O5	C18	1.433994
O6	C19	1.428062
O7	C10	1.202785
C8	H20	1.091233
C8	C9	1.508492
C8	C10	1.517527
C9	C11	1.390104
C9	C12	1.393043
C11	H21	1.082816
C11	C13	1.388708
C12	H22	1.082744
C12	C14	1.385672
C13	C15	1.386597
C13	H23	1.082358
C14	C15	1.390062
C14	H24	1.082419
C15	H25	1.082452
C16	H27	1.091628
C16	H26	1.091400
C16	C17	1.505610
C17	H29	1.090182
C17	H28	1.090437
C17	H30	1.090359
C18	H32	1.091064
C18	H31	1.089968
C18	H33	1.086999
C19	H34	1.088436
C19	H35	1.089157
C19	H36	1.089783

Solvation input


CPCM Dielectric	-0.02391484Eh
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	-1906.36846109	Eh
Nuclear Repulsion	2017.38732835	Eh
Electronic Energy	-3923.75578944	Eh
One Electron Energy	-6635.41421857	Eh
Two Electron Energy	2711.65842913	Eh
Potential Energy	-3807.33033583	Eh
Kinetic Energy	1900.96187474	Eh
Virial Ratio	2.00284413
Dispersion correction	-0.019419246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22787	7.93415	-0.29372
y	-4.02769	4.31414	0.28646
z	10.08509	-7.96560	2.11949
μ [Debye]			5.48732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36846109	Eh
Final Single Point Energy	-1906.38788034
CPCM Dielectric	-0.02391484	Eh
Nuclear Repulsion	2017.38732835	Eh
Dispersion correction	-0.019419246	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License