Phenthoate_CONF213_octanol

Title:	Phenthoate_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381551
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_CONF213_octanol
S	0.220319	1.083104	0.982969
S	3.436574	1.723819	1.311120
P	2.131119	0.849244	0.206464
O	-0.596524	-1.878732	-1.324479
O	1.947007	1.362339	-1.294791
O	2.342192	-0.722348	-0.044463
O	-0.511425	-1.929644	0.911641
C	-0.803347	0.172939	-0.237490
C	-2.249015	0.523292	0.021534
C	-0.601465	-1.328794	-0.126756
C	-2.987951	1.136760	-0.984919
C	-2.855458	0.248213	1.245556
C	-4.319205	1.467437	-0.775269
C	-4.184297	0.585460	1.454000
C	-4.919612	1.193903	0.445010
C	-0.511239	-3.313362	-1.422608
C	-1.853632	-3.975032	-1.221707
C	3.034276	1.294139	-2.226867
C	2.786146	-1.574864	1.015279
H	-0.533592	0.511307	-1.236868
H	-2.521072	1.357748	-1.937018
H	-2.297230	-0.225803	2.043439
H	-4.884847	1.941588	-1.566903
H	-4.646345	0.372201	2.409176
H	-5.956744	1.455305	0.611291
H	-0.140391	-3.492472	-2.430319
H	0.232591	-3.692189	-0.720221
H	-1.747175	-5.046799	-1.393833
H	-2.236992	-3.839004	-0.210969
H	-2.592372	-3.597267	-1.928986
H	2.777930	1.950592	-3.054370
H	3.161742	0.278066	-2.599370
H	3.967472	1.637823	-1.777954
H	3.807191	-1.328473	1.306570
H	2.757779	-2.591232	0.630239
H	2.137754	-1.506125	1.889338

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	2.075767
S1	C8	1.834615
S2	P3	1.920770
P3	O6	1.605434
P3	O5	1.597163
O4	C10	1.317952
O4	C16	1.440509
O5	C18	1.433726
O6	C19	1.430710
O7	C10	1.203078
C8	H20	1.089044
C8	C10	1.519283
C8	C9	1.509900
C9	C11	1.391157
C9	C12	1.393439
C11	H21	1.083192
C11	C13	1.387637
C12	H22	1.083018
C12	C14	1.386722
C13	H23	1.082337
C13	C15	1.387224
C14	H24	1.082280
C14	C15	1.388867
C15	H25	1.082415
C16	H27	1.090936
C16	H26	1.088618
C16	C17	1.510029
C17	H28	1.090708
C17	H30	1.090269
C17	H29	1.089523
C18	H32	1.089684
C18	H31	1.086925
C18	H33	1.091099
C19	H34	1.089996
C19	H36	1.090466
C19	H35	1.087228

Solvation input


CPCM Dielectric	-0.02545603Eh
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	-1906.37291359	Eh
Nuclear Repulsion	2003.23028232	Eh
Electronic Energy	-3909.60319591	Eh
One Electron Energy	-6607.20825603	Eh
Two Electron Energy	2697.60506012	Eh
Potential Energy	-3807.31299144	Eh
Kinetic Energy	1900.94007785	Eh
Virial Ratio	2.00285797
Dispersion correction	-0.018150617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74232	8.85363	-0.88869
y	-16.04277	14.41456	-1.62820
z	-10.00636	7.71883	-2.28752
μ [Debye]			7.48584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37291359	Eh
Final Single Point Energy	-1906.39106421
CPCM Dielectric	-0.02545603	Eh
Nuclear Repulsion	2003.23028232	Eh
Dispersion correction	-0.018150617	Eh

Report data

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