edifenphos_CONF4_water

Title:	edifenphos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398241
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_CONF4_water
S	-0.903813	1.555523	-0.593263
S	-1.170915	-1.859043	-0.278848
P	-1.601245	-0.014342	0.617092
O	-3.178165	0.057658	0.443759
O	-1.164700	0.092561	2.029142
C	0.709248	1.838337	0.103143
C	0.603332	-1.766250	-0.355259
C	-3.863950	0.008081	-0.832642
C	1.825840	1.564046	-0.676864
C	1.211954	-1.745483	-1.604538
C	0.848001	2.394042	1.370873
C	1.368000	-1.791079	0.807526
C	-4.712909	-1.232948	-0.913506
C	3.092417	1.820516	-0.171763
C	2.597243	-1.749461	-1.688986
C	2.118980	2.633869	1.871374
C	2.750724	-1.770636	0.711702
C	3.240549	2.343936	1.105066
C	3.366006	-1.754208	-0.533857
H	-4.471696	0.909906	-0.886173
H	-3.150018	0.039992	-1.659899
H	1.709789	1.144126	-1.666462
H	0.611260	-1.725880	-2.504201
H	-0.022580	2.641575	1.961817
H	0.893068	-1.831322	1.778196
H	-5.431538	-1.277750	-0.095741
H	-5.270833	-1.217690	-1.849685
H	-4.111186	-2.142035	-0.900774
H	3.962182	1.599333	-0.775805
H	3.073469	-1.737826	-2.660265
H	2.231029	3.055706	2.861294
H	3.348103	-1.777435	1.613522
H	4.229472	2.533143	1.501114
H	4.445721	-1.747000	-0.602404

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	1.779587
S1	P3	2.101392
S2	C7	1.778314
S2	P3	2.095427
P3	O4	1.588051
P3	O5	1.481852
O4	C8	1.449813
C6	C11	1.391115
C6	C9	1.389397
C7	C12	1.391906
C7	C10	1.389802
C8	H20	1.088811
C8	H21	1.093193
C8	C13	1.505797
C9	H22	1.081252
C9	C14	1.387487
C10	C15	1.387866
C10	H23	1.081948
C11	H24	1.080925
C11	C16	1.386869
C12	H25	1.081379
C12	C17	1.386191
C13	H28	1.090262
C13	H27	1.089928
C13	H26	1.089575
C14	C18	1.387877
C14	H29	1.081795
C15	C19	1.387567
C15	H30	1.081808
C16	C18	1.388959
C16	H31	1.081870
C17	C19	1.389338
C17	H32	1.081752
C18	H33	1.081953
C19	H34	1.081913

Solvation input


CPCM Dielectric	-0.03220609Eh
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	-1830.89260637	Eh
Nuclear Repulsion	1926.87136007	Eh
Electronic Energy	-3757.76396644	Eh
One Electron Energy	-6349.24234781	Eh
Two Electron Energy	2591.47838137	Eh
Potential Energy	-3656.62717100	Eh
Kinetic Energy	1825.73456463	Eh
Virial Ratio	2.00282519
Dispersion correction	-0.019832675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40982	-2.35234	1.05748
y	-1.42323	1.39807	-0.02515
z	-4.85935	2.66795	-2.19140
μ [Debye]			6.18506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89260637	Eh
Final Single Point Energy	-1830.91243904
CPCM Dielectric	-0.03220609	Eh
Nuclear Repulsion	1926.87136007	Eh
Dispersion correction	-0.019832675	Eh

Report data

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