edifenphos_CONF114_octanol

Title:	edifenphos_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398348
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_CONF114_octanol
S	-1.356852	1.995582	0.152334
S	0.141645	-0.546440	-1.254748
P	-0.852723	-0.003074	0.506169
O	-2.269192	-0.729303	0.525064
O	-0.078208	-0.284621	1.734236
C	0.262646	2.704952	0.359197
C	0.770567	-2.114565	-0.693252
C	-3.236032	-0.662418	-0.541406
C	0.751168	2.945977	1.638382
C	0.011560	-3.265638	-0.869561
C	1.004446	3.054441	-0.762839
C	2.027489	-2.176011	-0.102750
C	-4.173014	-1.833391	-0.404328
C	1.997835	3.534166	1.790042
C	0.517994	-4.487031	-0.449039
C	2.248453	3.646746	-0.600033
C	2.526717	-3.402084	0.310798
C	2.746280	3.883794	0.673851
C	1.773149	-4.555883	0.140330
H	-3.781144	0.280964	-0.463610
H	-2.729525	-0.684682	-1.509453
H	0.163398	2.682883	2.507622
H	-0.964639	-3.211202	-1.333819
H	0.616127	2.867310	-1.755367
H	2.611723	-1.275333	0.032122
H	-4.693961	-1.821246	0.553074
H	-4.923336	-1.781654	-1.193640
H	-3.645395	-2.782156	-0.504677
H	2.383442	3.720283	2.783883
H	-0.070733	-5.385179	-0.582180
H	2.828884	3.919728	-1.471548
H	3.504795	-3.453758	0.770944
H	3.717938	4.344181	0.797411
H	2.165314	-5.510290	0.466902

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	1.780104
S1	P3	2.091404
S2	P3	2.094002
S2	C7	1.780404
P3	O5	1.478949
P3	O4	1.591901
O4	C8	1.441045
C6	C9	1.390346
C6	C11	1.389739
C7	C12	1.390080
C7	C10	1.390016
C8	H21	1.092776
C8	H20	1.092323
C8	C13	1.505956
C9	C14	1.386775
C9	H22	1.081790
C10	C15	1.387485
C10	H23	1.082342
C11	C16	1.387402
C11	H24	1.082091
C12	H25	1.082008
C12	C17	1.386905
C13	H28	1.090232
C13	H26	1.090024
C13	H27	1.090263
C14	C18	1.388630
C14	H29	1.082152
C15	C19	1.388348
C15	H30	1.082126
C16	C18	1.388094
C16	H31	1.082108
C17	C19	1.388588
C17	H32	1.082147
C18	H33	1.082286
C19	H34	1.082282

Solvation input


CPCM Dielectric	-0.02869949Eh
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	-1830.90666654	Eh
Nuclear Repulsion	1865.47743872	Eh
Electronic Energy	-3696.38410526	Eh
One Electron Energy	-6226.53896828	Eh
Two Electron Energy	2530.15486302	Eh
Potential Energy	-3656.64002102	Eh
Kinetic Energy	1825.73335447	Eh
Virial Ratio	2.00283355
Dispersion correction	-0.016338779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09605	1.94488	-0.15116
y	-7.18803	7.02805	-0.15998
z	-2.14235	0.61915	-1.52320
μ [Debye]			3.91188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90666654	Eh
Final Single Point Energy	-1830.92300532
CPCM Dielectric	-0.02869949	Eh
Nuclear Repulsion	1865.47743872	Eh
Dispersion correction	-0.016338779	Eh

Report data

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