Phenthoate_CONF96_octanol

Title:	Phenthoate_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381533
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_CONF96_octanol
S	1.226807	-0.671874	0.051841
S	1.395333	2.228383	-1.748442
P	1.700294	1.368363	-0.058321
O	-0.428629	-2.908306	-0.196574
O	3.204619	1.313825	0.489523
O	0.940562	2.109379	1.129508
O	-1.612162	-2.290045	-1.995095
C	-0.395310	-0.626047	-0.801985
C	-1.443418	0.118602	-0.011895
C	-0.874597	-2.038965	-1.078579
C	-2.121834	1.175143	-0.607200
C	-1.745195	-0.236153	1.301186
C	-3.089588	1.875023	0.101707
C	-2.711558	0.462877	2.006527
C	-3.385345	1.521549	1.409169
C	-0.885992	-4.274175	-0.272876
C	-2.246161	-4.441895	0.360618
C	4.287356	0.914608	-0.356206
C	1.069836	1.713333	2.500097
H	-0.249489	-0.141451	-1.769569
H	-1.889019	1.458656	-1.625738
H	-1.218249	-1.049933	1.784383
H	-3.607807	2.700221	-0.369412
H	-2.937326	0.182577	3.027360
H	-4.135516	2.069557	1.964677
H	-0.876990	-4.612583	-1.309582
H	-0.132355	-4.840014	0.271471
H	-3.026206	-3.911865	-0.185048
H	-2.505684	-5.501131	0.363560
H	-2.247623	-4.096980	1.394903
H	4.242976	-0.152773	-0.575963
H	5.204770	1.128057	0.186173
H	4.285181	1.475464	-1.291343
H	1.994917	2.102188	2.924642
H	1.045025	0.628977	2.616160
H	0.223552	2.142547	3.030433

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	1.833680
S1	P3	2.097354
S2	P3	1.920715
P3	O6	1.592870
P3	O5	1.601905
O4	C10	1.316273
O4	C16	1.442429
O5	C18	1.430717
O6	C19	1.432508
O7	C10	1.202932
C8	C10	1.517418
C8	H20	1.091932
C8	C9	1.509064
C9	C11	1.389574
C9	C12	1.393234
C11	H21	1.082590
C11	C13	1.388859
C12	H22	1.083231
C12	C14	1.385643
C13	C15	1.386316
C13	H23	1.082338
C14	C15	1.389824
C14	H24	1.082423
C15	H25	1.082432
C16	C17	1.509803
C16	H26	1.090578
C16	H27	1.088327
C17	H30	1.090282
C17	H29	1.090569
C17	H28	1.089566
C18	H32	1.086915
C18	H31	1.090672
C18	H33	1.090434
C19	H34	1.089597
C19	H36	1.087050
C19	H35	1.090832

Solvation input


CPCM Dielectric	-0.02641787Eh
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	-1906.36927246	Eh
Nuclear Repulsion	2030.53436336	Eh
Electronic Energy	-3936.90363582	Eh
One Electron Energy	-6661.87718541	Eh
Two Electron Energy	2724.97354959	Eh
Potential Energy	-3807.32643077	Eh
Kinetic Energy	1900.95715831	Eh
Virial Ratio	2.00284705
Dispersion correction	-0.019630564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.12138	7.72808	0.60669
y	-11.41177	9.97250	-1.43927
z	9.89324	-7.58509	2.30815
μ [Debye]			7.08388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36927246	Eh
Final Single Point Energy	-1906.38890303
CPCM Dielectric	-0.02641787	Eh
Nuclear Repulsion	2030.53436336	Eh
Dispersion correction	-0.019630564	Eh

Report data

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