edifenphos_CONF159_water

Title:	edifenphos_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398276
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_CONF159_water
S	0.140907	1.085740	-1.320907
S	-0.281003	-0.876440	1.436448
P	-1.261422	0.292416	0.005577
O	-1.980673	-0.699044	-1.011832
O	-2.096332	1.290017	0.720892
C	0.799828	2.345946	-0.251045
C	0.449384	-2.124653	0.401764
C	-3.417652	-0.902697	-0.987800
C	1.989376	2.123817	0.432149
C	-0.267557	-3.281696	0.116433
C	0.140958	3.566793	-0.146798
C	1.746437	-1.963406	-0.071880
C	-3.891338	-1.645000	0.236339
C	2.519279	3.130340	1.227227
C	0.315708	-4.275984	-0.654594
C	0.678806	4.567274	0.648786
C	2.321826	-2.962350	-0.844419
C	1.865296	4.349587	1.337119
C	1.607887	-4.116157	-1.137683
H	-3.915944	0.062637	-1.081990
H	-3.621622	-1.473888	-1.890694
H	2.503557	1.176697	0.342274
H	-1.271814	-3.409203	0.497390
H	-0.778942	3.738732	-0.689340
H	2.306594	-1.068690	0.162434
H	-4.960020	-1.834778	0.131355
H	-3.392972	-2.607331	0.345961
H	-3.750022	-1.069558	1.151010
H	3.444811	2.958856	1.760401
H	-0.241613	-5.176111	-0.877156
H	0.169594	5.518389	0.729064
H	3.329918	-2.836485	-1.216265
H	2.282373	5.133038	1.956005
H	2.059953	-4.893427	-1.739450

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	P3	2.086971
S1	C6	1.779579
S2	P3	2.091611
S2	C7	1.778222
P3	O5	1.484573
P3	O4	1.592305
O4	C8	1.451537
C6	C9	1.389647
C6	C11	1.391203
C7	C12	1.390211
C7	C10	1.390743
C8	H20	1.090429
C8	C13	1.507948
C8	H21	1.087695
C9	H22	1.081432
C9	C14	1.387817
C10	H23	1.081628
C10	C15	1.386827
C11	H24	1.081726
C11	C16	1.386794
C12	H25	1.081294
C12	C17	1.387724
C13	H27	1.089250
C13	H28	1.089829
C13	H26	1.090467
C14	H29	1.081800
C14	C18	1.387924
C15	C19	1.388757
C15	H30	1.081836
C16	H31	1.081832
C16	C18	1.388866
C17	H32	1.081832
C17	C19	1.388158
C18	H33	1.082021
C19	H34	1.081959

Solvation input


CPCM Dielectric	-0.03279398Eh
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	-1830.89536718	Eh
Nuclear Repulsion	1887.79120002	Eh
Electronic Energy	-3718.68656720	Eh
One Electron Energy	-6271.20514427	Eh
Two Electron Energy	2552.51857707	Eh
Potential Energy	-3656.63709070	Eh
Kinetic Energy	1825.74172352	Eh
Virial Ratio	2.00282277
Dispersion correction	-0.017944554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03592	3.80161	0.76569
y	-5.89941	4.58423	-1.31517
z	-0.51041	-0.23943	-0.74984
μ [Debye]			4.31224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89536718	Eh
Final Single Point Energy	-1830.91331173
CPCM Dielectric	-0.03279398	Eh
Nuclear Repulsion	1887.79120002	Eh
Dispersion correction	-0.017944554	Eh

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