edifenphos_CONF280_octanol

Title:	edifenphos_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398314
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_CONF280_octanol
S	0.960272	0.512715	1.013096
S	-0.850898	-2.239228	1.250196
P	-1.000281	-0.193780	0.862705
O	-1.287463	0.010162	-0.693642
O	-2.006836	0.388649	1.783717
C	0.620265	2.164506	0.437160
C	0.489253	-2.710934	0.178399
C	-2.634706	0.217284	-1.180725
C	0.864576	2.487268	-0.893156
C	1.725964	-2.992582	0.749270
C	0.135156	3.119866	1.322760
C	0.295618	-2.843377	-1.192127
C	-2.955671	1.688257	-1.261708
C	0.621302	3.778571	-1.336926
C	2.776193	-3.400410	-0.059821
C	-0.110008	4.407644	0.867637
C	1.356452	-3.237523	-1.994370
C	0.131664	4.736959	-0.459106
C	2.595033	-3.515607	-1.431089
H	-2.654951	-0.244107	-2.167047
H	-3.355613	-0.312726	-0.554928
H	1.240840	1.737012	-1.575974
H	1.869172	-2.892879	1.817557
H	-0.044516	2.864428	2.358650
H	-0.672665	-2.646688	-1.632413
H	-2.949488	2.159716	-0.278989
H	-2.252353	2.215561	-1.906848
H	-3.953376	1.812928	-1.685211
H	0.810273	4.033595	-2.371596
H	3.737895	-3.622878	0.384022
H	-0.488979	5.154278	1.553169
H	1.211948	-3.332919	-3.062652
H	-0.061021	5.742617	-0.809894
H	3.417927	-3.828435	-2.060624

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	1.782055
S1	P3	2.089383
S2	P3	2.087180
S2	C7	1.779680
P3	O5	1.483455
P3	O4	1.595707
O4	C8	1.447485
C6	C11	1.390083
C6	C9	1.390541
C7	C12	1.390459
C7	C10	1.390925
C8	C13	1.507759
C8	H21	1.091897
C8	H20	1.089093
C9	H22	1.081988
C9	C14	1.386931
C10	C15	1.387059
C10	H23	1.082445
C11	C16	1.387665
C11	H24	1.081942
C12	C17	1.387196
C12	H25	1.081716
C13	H26	1.089976
C13	H27	1.090372
C13	H28	1.091015
C14	H29	1.082261
C14	C18	1.388820
C15	H30	1.082294
C15	C19	1.387972
C16	H31	1.082144
C16	C18	1.388201
C17	C19	1.388776
C17	H32	1.082224
C18	H33	1.082371
C19	H34	1.082280

Solvation input


CPCM Dielectric	-0.02579567Eh
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	-1830.90618872	Eh
Nuclear Repulsion	1893.81213895	Eh
Electronic Energy	-3724.71832767	Eh
One Electron Energy	-6282.98355901	Eh
Two Electron Energy	2558.26523134	Eh
Potential Energy	-3656.62905059	Eh
Kinetic Energy	1825.72286187	Eh
Virial Ratio	2.00283905
Dispersion correction	-0.018227984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48064	3.29662	0.81598
y	8.48904	-8.24123	0.24781
z	-13.32237	11.00271	-2.31965
μ [Debye]			6.28191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90618872	Eh
Final Single Point Energy	-1830.92441671
CPCM Dielectric	-0.02579567	Eh
Nuclear Repulsion	1893.81213895	Eh
Dispersion correction	-0.018227984	Eh

Report data

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