edifenphos_CONF293_water

Title:	edifenphos_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398249
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_CONF293_water
S	-0.168086	0.711651	1.606601
S	0.042675	-1.018835	-1.330245
P	-1.140634	-0.643955	0.343426
O	-2.296062	0.148247	-0.412877
O	-1.506778	-1.831420	1.155026
C	0.077444	2.079522	0.496996
C	1.102626	-2.239036	-0.584056
C	-3.498046	0.553526	0.290770
C	-0.906974	3.055343	0.381179
C	2.252694	-1.851092	0.093715
C	1.269888	2.192963	-0.208990
C	0.787894	-3.585171	-0.732771
C	-4.251805	1.515806	-0.586508
C	-0.700279	4.140233	-0.457819
C	3.085672	-2.820560	0.634153
C	1.469947	3.283519	-1.043081
C	1.634868	-4.547175	-0.202573
C	0.485550	4.253975	-1.171370
C	2.779918	-4.166337	0.484634
H	-4.092137	-0.335656	0.504005
H	-3.229197	1.019874	1.241414
H	-1.826495	2.973606	0.945748
H	2.502053	-0.803862	0.198013
H	2.038998	1.439020	-0.109770
H	-0.106626	-3.880256	-1.264767
H	-5.163666	1.820741	-0.073334
H	-3.668601	2.412493	-0.796064
H	-4.538835	1.055254	-1.531626
H	-1.466894	4.897844	-0.551193
H	3.977680	-2.520885	1.167881
H	2.397148	3.372377	-1.593310
H	1.396125	-5.595360	-0.323352
H	0.644486	5.101761	-1.824563
H	3.436291	-4.919287	0.900347

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	1.778364
S1	P3	2.092637
S2	P3	2.083730
S2	C7	1.780220
P3	O5	1.484193
P3	O4	1.592040
O4	C8	1.450564
C6	C11	1.390398
C6	C9	1.390942
C7	C10	1.390155
C7	C12	1.390414
C8	H21	1.092467
C8	H20	1.090439
C8	C13	1.504577
C9	C14	1.386949
C9	H22	1.082099
C10	H23	1.081549
C10	C15	1.387730
C11	C16	1.387459
C11	H24	1.081575
C12	C17	1.387057
C12	H25	1.081786
C13	H27	1.089995
C13	H28	1.089836
C13	H26	1.089873
C14	H29	1.081846
C14	C18	1.388626
C15	C19	1.388149
C15	H30	1.081827
C16	H31	1.081827
C16	C18	1.388265
C17	C19	1.388679
C17	H32	1.081794
C18	H33	1.081972
C19	H34	1.081932

Solvation input


CPCM Dielectric	-0.03482235Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89766004	Eh
Nuclear Repulsion	1883.84219440	Eh
Electronic Energy	-3714.73985444	Eh
One Electron Energy	-6263.06266445	Eh
Two Electron Energy	2548.32281001	Eh
Potential Energy	-3656.63936985	Eh
Kinetic Energy	1825.74170981	Eh
Virial Ratio	2.00282403
Dispersion correction	-0.017928434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52751	4.92141	0.39390
y	7.41995	-5.64333	1.77663
z	-3.09240	2.32893	-0.76347
μ [Debye]			5.01608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89766004	Eh
Final Single Point Energy	-1830.91558847
CPCM Dielectric	-0.03482235	Eh
Nuclear Repulsion	1883.8421944	Eh
Dispersion correction	-0.017928434	Eh

Report data

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