Phenthoate_CONF306_octanol

Title:	Phenthoate_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381538
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_CONF306_octanol
S	0.451773	1.210704	0.200366
S	2.146106	-1.247216	-1.404982
P	2.287264	0.391941	-0.406678
O	-0.213954	-1.470306	1.193422
O	3.181505	0.385939	0.915456
O	3.052602	1.608238	-1.107267
O	-1.232008	-2.261039	-0.634567
C	-0.763314	0.062729	-0.539251
C	-2.135526	0.653941	-0.312763
C	-0.742459	-1.359197	-0.004081
C	-2.915376	1.011563	-1.406532
C	-2.641017	0.824633	0.974669
C	-4.189171	1.530345	-1.219742
C	-3.912587	1.345779	1.158758
C	-4.690456	1.697287	0.063028
C	-0.163298	-2.774484	1.801233
C	-1.480953	-3.164428	2.428141
C	2.946228	-0.566868	1.954581
C	2.637052	2.061690	-2.396663
H	-0.571197	0.003005	-1.610406
H	-2.526552	0.882068	-2.409165
H	-2.049331	0.552039	1.840531
H	-4.788368	1.803652	-2.078654
H	-4.298129	1.474313	2.161892
H	-5.683796	2.101480	0.209788
H	0.170855	-3.511259	1.068913
H	0.610356	-2.686236	2.562295
H	-1.352406	-4.110096	2.956002
H	-1.809071	-2.421436	3.155794
H	-2.270334	-3.302315	1.690356
H	3.783911	-0.486492	2.643115
H	2.907435	-1.583751	1.561916
H	2.024104	-0.339862	2.489334
H	2.715860	1.268125	-3.140175
H	3.304937	2.874340	-2.670746
H	1.611849	2.436621	-2.374010

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	2.099501
S1	C8	1.827927
S2	P3	1.924415
P3	O6	1.598732
P3	O5	1.596165
O4	C16	1.439750
O4	C10	1.313650
O5	C18	1.429328
O6	C19	1.428581
O7	C10	1.204363
C8	H20	1.089885
C8	C10	1.519446
C8	C9	1.511223
C9	C12	1.393606
C9	C11	1.390104
C11	H21	1.083156
C11	C13	1.388013
C12	C14	1.386496
C12	H22	1.083567
C13	C15	1.387319
C13	H23	1.082342
C14	C15	1.388979
C14	H24	1.082331
C15	H25	1.082421
C16	H27	1.088827
C16	H26	1.091232
C16	C17	1.510392
C17	H30	1.089248
C17	H28	1.090619
C17	H29	1.090494
C18	H33	1.089865
C18	H31	1.087314
C18	H32	1.090753
C19	H34	1.090306
C19	H36	1.091846
C19	H35	1.087011

Solvation input


CPCM Dielectric	-0.02718193Eh
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	-1906.36952088	Eh
Nuclear Repulsion	2027.72847682	Eh
Electronic Energy	-3934.09799770	Eh
One Electron Energy	-6656.08381095	Eh
Two Electron Energy	2721.98581324	Eh
Potential Energy	-3807.33155304	Eh
Kinetic Energy	1900.96203216	Eh
Virial Ratio	2.00284461
Dispersion correction	-0.019009667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02504	9.44955	-0.57549
y	-4.82578	5.61493	0.78915
z	8.29975	-7.03162	1.26813
μ [Debye]			4.06854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36952088	Eh
Final Single Point Energy	-1906.38853055
CPCM Dielectric	-0.02718193	Eh
Nuclear Repulsion	2027.72847682	Eh
Dispersion correction	-0.019009667	Eh

Report data

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