edifenphos_CONF153_water

Title:	edifenphos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398277
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_CONF153_water
S	-0.184798	0.747419	1.379993
S	0.116760	-1.167521	-1.411806
P	-1.213542	-0.506213	0.055606
O	-2.142026	0.409554	-0.857917
O	-1.861141	-1.588617	0.839644
C	0.214730	2.120842	0.321043
C	1.055418	-2.265157	-0.368510
C	-3.572280	0.503078	-0.620206
C	1.388254	2.120194	-0.423885
C	2.259276	-1.841021	0.181359
C	-0.631652	3.224129	0.297648
C	0.589054	-3.554903	-0.135951
C	-3.919135	1.203707	0.668851
C	1.700862	3.219308	-1.210937
C	2.994148	-2.709256	0.975578
C	-0.308570	4.321627	-0.486228
C	1.332017	-4.417244	0.656358
C	0.854010	4.318264	-1.245025
C	2.531433	-3.995364	1.214284
H	-3.948385	1.058624	-1.475968
H	-4.002859	-0.497947	-0.652914
H	2.060679	1.275594	-0.389513
H	2.626949	-0.842616	-0.006501
H	-1.533664	3.231607	0.893547
H	-0.342314	-3.885951	-0.574390
H	-5.004584	1.289252	0.729174
H	-3.587099	0.650748	1.547078
H	-3.505822	2.210028	0.708733
H	2.611779	3.215517	-1.793995
H	3.928768	-2.377120	1.406754
H	-0.967322	5.179414	-0.502826
H	0.972053	-5.420738	0.838147
H	1.102931	5.174185	-1.858088
H	3.106450	-4.670555	1.833978

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	1.779688
S1	P3	2.093778
S2	P3	2.088140
S2	C7	1.781671
P3	O5	1.485159
P3	O4	1.592242
O4	C8	1.452887
C6	C9	1.389992
C6	C11	1.390738
C7	C10	1.389792
C7	C12	1.391051
C8	H21	1.090192
C8	C13	1.507600
C8	H20	1.087389
C9	C14	1.387525
C9	H22	1.080132
C10	H23	1.080411
C10	C15	1.387319
C11	C16	1.386847
C11	H24	1.081100
C12	C17	1.386860
C12	H25	1.081327
C13	H28	1.088623
C13	H26	1.090484
C13	H27	1.089630
C14	H29	1.081546
C14	C18	1.387813
C15	C19	1.387501
C15	H30	1.081546
C16	H31	1.081678
C16	C18	1.388300
C17	H32	1.081490
C17	C19	1.388475
C18	H33	1.081854
C19	H34	1.081919

Solvation input


CPCM Dielectric	-0.03270227Eh
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	-1830.89492345	Eh
Nuclear Repulsion	1890.78777251	Eh
Electronic Energy	-3721.68269596	Eh
One Electron Energy	-6277.19965513	Eh
Two Electron Energy	2555.51695916	Eh
Potential Energy	-3656.64103937	Eh
Kinetic Energy	1825.74611592	Eh
Virial Ratio	2.00282011
Dispersion correction	-0.018073670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68056	4.20305	0.52249
y	6.34288	-4.81381	1.52907
z	0.65268	-1.34232	-0.68964
μ [Debye]			4.46566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89492345	Eh
Final Single Point Energy	-1830.91299712
CPCM Dielectric	-0.03270227	Eh
Nuclear Repulsion	1890.78777251	Eh
Dispersion correction	-0.018073670	Eh

Report data

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