Phenthoate_CONF142_octanol

Title:	Phenthoate_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381562
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_CONF142_octanol
S	1.136199	-0.692621	0.082661
S	1.456812	2.234239	-1.648690
P	1.696559	1.330485	0.028630
O	-0.736598	-2.812346	-0.193660
O	3.187118	1.207767	0.603718
O	0.939443	2.071349	1.217895
O	-1.494357	-2.220293	-2.211422
C	-0.438834	-0.567352	-0.849303
C	-1.502112	0.198482	-0.101411
C	-0.937102	-1.962082	-1.177109
C	-2.139025	1.260460	-0.732598
C	-1.866005	-0.141632	1.199700
C	-3.127978	1.978167	-0.072742
C	-2.852833	0.575917	1.856356
C	-3.486105	1.638388	1.222600
C	-1.233774	-4.157834	-0.344380
C	-0.984956	-4.885905	0.949705
C	4.265711	0.767286	-0.227921
C	1.019524	1.638102	2.581048
H	-0.224615	-0.070965	-1.797148
H	-1.857313	1.533045	-1.741754
H	-1.372297	-0.956969	1.713438
H	-3.612944	2.806629	-0.572433
H	-3.127347	0.305940	2.867953
H	-4.253910	2.199269	1.739852
H	-2.299341	-4.125638	-0.578487
H	-0.715093	-4.639473	-1.175639
H	-1.343473	-5.910868	0.853302
H	0.076505	-4.927218	1.195078
H	-1.518443	-4.423694	1.780748
H	5.180350	0.914251	0.340873
H	4.317640	1.350792	-1.147430
H	4.166183	-0.290128	-0.476784
H	0.948988	0.553265	2.670041
H	0.177589	2.088012	3.101000
H	1.948275	1.979881	3.036613

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	1.834388
S1	P3	2.099972
S2	P3	1.920326
P3	O6	1.592625
P3	O5	1.602358
O4	C16	1.442303
O4	C10	1.315417
O5	C18	1.431436
O6	C19	1.432586
O7	C10	1.202917
C8	H20	1.091192
C8	C9	1.508776
C8	C10	1.516905
C9	C11	1.389911
C9	C12	1.393193
C11	H21	1.082617
C11	C13	1.388719
C12	H22	1.082797
C12	C14	1.385606
C13	C15	1.386224
C13	H23	1.082235
C14	C15	1.389793
C14	H24	1.082393
C15	H25	1.082433
C16	H26	1.091456
C16	C17	1.505541
C16	H27	1.091786
C17	H28	1.090127
C17	H30	1.090358
C17	H29	1.090236
C18	H31	1.087056
C18	H33	1.090854
C18	H32	1.090263
C19	H36	1.089464
C19	H35	1.087025
C19	H34	1.090764

Solvation input


CPCM Dielectric	-0.02659867Eh
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	-1906.37017276	Eh
Nuclear Repulsion	2024.06056571	Eh
Electronic Energy	-3930.43073847	Eh
One Electron Energy	-6648.84881911	Eh
Two Electron Energy	2718.41808064	Eh
Potential Energy	-3807.32680216	Eh
Kinetic Energy	1900.95662940	Eh
Virial Ratio	2.00284780
Dispersion correction	-0.019061333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99260	5.42586	0.43326
y	-12.48124	11.02806	-1.45318
z	10.85792	-8.48036	2.37756
μ [Debye]			7.16780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.37017276	Eh
Final Single Point Energy	-1906.38923409
CPCM Dielectric	-0.02659867	Eh
Nuclear Repulsion	2024.06056571	Eh
Dispersion correction	-0.019061333	Eh

Report data

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