edifenphos_CONF284_octanol

Title:	edifenphos_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398313
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF284_octanol
S	-0.385694	1.538151	1.899544
S	1.457906	-0.662461	0.211819
P	-0.508892	-0.200681	0.746839
O	-1.134404	0.212032	-0.662288
O	-1.216713	-1.253974	1.511664
C	0.078864	2.742865	0.675454
C	1.168117	-2.368499	-0.214175
C	-2.568315	0.355768	-0.805276
C	-0.911596	3.472346	0.026552
C	0.578182	-2.705539	-1.427440
C	1.422594	2.992737	0.421679
C	1.564705	-3.354839	0.680893
C	-3.165520	-0.888574	-1.411124
C	-0.551000	4.445075	-0.893648
C	0.377195	-4.042917	-1.736869
C	1.773762	3.964604	-0.504426
C	1.374242	-4.689671	0.354543
C	0.789345	4.689050	-1.162150
C	0.775982	-5.033881	-0.849705
H	-3.032021	0.587005	0.156802
H	-2.711355	1.219274	-1.453561
H	-1.955808	3.286684	0.242006
H	0.281515	-1.935109	-2.126694
H	2.191683	2.439772	0.945517
H	2.019279	-3.084166	1.624820
H	-3.024425	-1.757476	-0.768298
H	-4.238130	-0.741299	-1.544280
H	-2.735158	-1.102780	-2.389639
H	-1.320215	5.014740	-1.398558
H	-0.088026	-4.309849	-2.676806
H	2.819082	4.157682	-0.706834
H	1.687360	-5.459755	1.047308
H	1.066427	5.449361	-1.880696
H	0.621302	-6.075890	-1.097975

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	C6	1.779198
S1	P3	2.089843
S2	C7	1.782138
S2	P3	2.089924
P3	O4	1.596006
P3	O5	1.481686
O4	C8	1.448173
C6	C9	1.390765
C6	C11	1.390125
C7	C10	1.390551
C7	C12	1.389711
C8	H20	1.092743
C8	H21	1.089209
C8	C13	1.507346
C9	C14	1.386722
C9	H22	1.082252
C10	H23	1.081910
C10	C15	1.387344
C11	C16	1.387629
C11	H24	1.082439
C12	C17	1.387284
C12	H25	1.082081
C13	H26	1.090011
C13	H28	1.090223
C13	H27	1.090831
C14	H29	1.082194
C14	C18	1.388575
C15	C19	1.388561
C15	H30	1.082204
C16	H31	1.082101
C16	C18	1.387984
C17	H32	1.082125
C17	C19	1.388023
C18	H33	1.082199
C19	H34	1.082288

Solvation input


CPCM Dielectric	-0.02749184Eh
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	-1830.90554222	Eh
Nuclear Repulsion	1871.67031594	Eh
Electronic Energy	-3702.57585816	Eh
One Electron Energy	-6238.75393186	Eh
Two Electron Energy	2536.17807370	Eh
Potential Energy	-3656.63794093	Eh
Kinetic Energy	1825.73239871	Eh
Virial Ratio	2.00283346
Dispersion correction	-0.017362941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72185	7.60150	-0.12035
y	-1.93695	2.87710	0.94015
z	-12.42569	10.49501	-1.93068
μ [Debye]			5.46687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90554222	Eh
Final Single Point Energy	-1830.92290516
CPCM Dielectric	-0.02749184	Eh
Nuclear Repulsion	1871.67031594	Eh
Dispersion correction	-0.017362941	Eh

Report data

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