edifenphos_CONF198_water

Title:	edifenphos_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398272
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_CONF198_water
S	-0.688291	1.587733	-1.099758
S	-1.132454	-1.793056	-0.724054
P	-1.607118	0.100525	0.045311
O	-3.094160	0.305339	-0.477140
O	-1.337517	0.222951	1.499668
C	0.752137	1.898210	-0.101395
C	0.618151	-1.802313	-0.401950
C	-4.179873	-0.628133	-0.251083
C	1.994095	1.493939	-0.574832
C	1.483271	-1.827510	-1.490182
C	0.641063	2.582756	1.104044
C	1.113056	-1.844644	0.897774
C	-4.358755	-1.019153	1.195332
C	3.130780	1.753157	0.177064
C	2.852567	-1.892449	-1.274070
C	1.782103	2.829843	1.852531
C	2.483782	-1.882403	1.102148
C	3.024840	2.412205	1.393768
C	3.353990	-1.910255	0.019446
H	-5.060702	-0.107645	-0.620061
H	-4.028921	-1.504527	-0.884683
H	2.073449	0.971612	-1.517960
H	1.092440	-1.792641	-2.498438
H	-0.323129	2.922010	1.456778
H	0.439647	-1.851313	1.743496
H	-4.454967	-0.145545	1.839303
H	-5.278762	-1.597158	1.279467
H	-3.547705	-1.644827	1.567598
H	4.096445	1.429471	-0.187586
H	3.526108	-1.915652	-2.120378
H	1.698705	3.353132	2.795644
H	2.871532	-1.900942	2.111828
H	3.911243	2.605931	1.982679
H	4.422186	-1.949086	0.185384

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	2.089788
S1	C6	1.779876
S2	C7	1.780015
S2	P3	2.098303
P3	O5	1.484192
P3	O4	1.589402
O4	C8	1.449567
C6	C11	1.390692
C6	C9	1.389258
C7	C10	1.390437
C7	C12	1.391404
C8	C13	1.508977
C8	H21	1.091926
C8	H20	1.087618
C9	H22	1.081024
C9	C14	1.387298
C10	H23	1.081917
C10	C15	1.387765
C11	H24	1.081287
C11	C16	1.386815
C12	C17	1.386393
C12	H25	1.081097
C13	H26	1.089562
C13	H28	1.089886
C13	H27	1.089762
C14	C18	1.387781
C14	H29	1.081781
C15	C19	1.387417
C15	H30	1.081866
C16	C18	1.388985
C16	H31	1.081780
C17	H32	1.081734
C17	C19	1.389346
C18	H33	1.081691
C19	H34	1.081705

Solvation input


CPCM Dielectric	-0.03007470Eh
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	-1830.89202540	Eh
Nuclear Repulsion	1927.75170627	Eh
Electronic Energy	-3758.64373168	Eh
One Electron Energy	-6351.51116707	Eh
Two Electron Energy	2592.86743539	Eh
Potential Energy	-3656.63613414	Eh
Kinetic Energy	1825.74410874	Eh
Virial Ratio	2.00281963
Dispersion correction	-0.019746192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82051	-2.03221	0.78829
y	-3.17057	2.53724	-0.63334
z	6.28288	-6.87558	-0.59271
μ [Debye]			2.97924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8920254	Eh
Final Single Point Energy	-1830.9117716
CPCM Dielectric	-0.0300747	Eh
Nuclear Repulsion	1927.75170627	Eh
Dispersion correction	-0.019746192	Eh

Report data

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