edifenphos_CONF116_water

Title:	edifenphos_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398283
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_CONF116_water
S	0.063790	0.789348	-1.036786
S	-1.133393	-2.168486	-0.361039
P	-0.932242	-0.262252	0.472183
O	-2.430277	0.270865	0.541420
O	-0.270632	-0.189001	1.795807
C	0.486363	2.234550	-0.088047
C	0.574736	-2.655884	-0.232438
C	-3.307071	0.347524	-0.605881
C	1.730386	2.300444	0.528271
C	1.397078	-2.564702	-1.349546
C	-0.409665	3.293956	-0.001406
C	1.059296	-3.154186	0.971545
C	-4.308627	1.447178	-0.371837
C	2.079573	3.442076	1.234805
C	2.721083	-2.968307	-1.254449
C	-0.053203	4.429066	0.712919
C	2.384991	-3.553921	1.056237
C	1.189441	4.503999	1.328749
C	3.215482	-3.458303	-0.053154
H	-2.727207	0.545882	-1.510001
H	-3.804047	-0.617025	-0.723051
H	2.421191	1.471051	0.453783
H	1.010338	-2.179760	-2.283716
H	-1.374586	3.236745	-0.488903
H	0.408475	-3.235062	1.831978
H	-3.819444	2.415691	-0.266354
H	-4.978635	1.501225	-1.229867
H	-4.914015	1.258672	0.514710
H	3.047950	3.499344	1.713700
H	3.365891	-2.894776	-2.120162
H	-0.747053	5.256010	0.785226
H	2.768293	-3.940149	1.991278
H	1.466075	5.392179	1.881198
H	4.249667	-3.768440	0.017842

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	1.779686
S1	P3	2.091633
S2	P3	2.090083
S2	C7	1.780955
P3	O5	1.481578
P3	O4	1.591577
O4	C8	1.446010
C6	C9	1.389886
C6	C11	1.390221
C7	C10	1.390141
C7	C12	1.390208
C8	H20	1.092255
C8	H21	1.091361
C8	C13	1.505699
C9	C14	1.387244
C9	H22	1.081967
C10	H23	1.081860
C10	C15	1.387418
C11	C16	1.387732
C11	H24	1.082589
C12	C17	1.387238
C12	H25	1.081875
C13	H26	1.090158
C13	H27	1.089976
C13	H28	1.089952
C14	H29	1.081838
C14	C18	1.388827
C15	C19	1.388393
C15	H30	1.081963
C16	H31	1.081893
C16	C18	1.388894
C17	H32	1.081848
C17	C19	1.389103
C18	H33	1.081938
C19	H34	1.082018

Solvation input


CPCM Dielectric	-0.03551154Eh
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	-1830.89601132	Eh
Nuclear Repulsion	1870.61265097	Eh
Electronic Energy	-3701.50866228	Eh
One Electron Energy	-6237.00999558	Eh
Two Electron Energy	2535.50133329	Eh
Potential Energy	-3656.63414520	Eh
Kinetic Energy	1825.73813388	Eh
Virial Ratio	2.00282509
Dispersion correction	-0.016519566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37466	2.33782	-0.03684
y	7.69477	-7.12851	0.56626
z	-1.09844	-0.57595	-1.67439
μ [Debye]			4.49374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89601132	Eh
Final Single Point Energy	-1830.91253088
CPCM Dielectric	-0.03551154	Eh
Nuclear Repulsion	1870.61265097	Eh
Dispersion correction	-0.016519566	Eh

Report data

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