edifenphos_CONF55_water

Title:	edifenphos_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398238
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_CONF55_water
S	-0.716197	0.645676	1.433328
S	-0.289881	-1.152789	-1.443848
P	-1.650803	-0.586995	0.027251
O	-2.594905	0.279128	-0.923831
O	-2.328992	-1.660646	0.799289
C	0.434767	1.637323	0.515209
C	1.066461	-1.701134	-0.433187
C	-4.006154	0.442200	-0.634111
C	1.733599	1.703682	1.009812
C	0.934902	-2.776422	0.439661
C	0.072459	2.367236	-0.611660
C	2.288403	-1.056819	-0.586103
C	-4.265410	1.256260	0.608403
C	2.673471	2.497701	0.369938
C	2.030918	-3.181715	1.187304
C	1.028280	3.135230	-1.261166
C	3.383196	-1.483331	0.151986
C	2.326229	3.205505	-0.772372
C	3.253265	-2.537283	1.045555
H	-4.403548	0.942579	-1.514458
H	-4.471915	-0.541479	-0.566569
H	2.016588	1.127256	1.880989
H	-0.008773	-3.295460	0.538646
H	-0.940324	2.342343	-0.989000
H	2.384244	-0.223474	-1.269827
H	-3.777512	2.229507	0.563104
H	-5.339470	1.423672	0.691610
H	-3.945019	0.744027	1.515611
H	3.682438	2.547114	0.757559
H	1.929794	-4.009761	1.876391
H	0.750533	3.690980	-2.147006
H	4.334314	-0.980973	0.034796
H	3.064060	3.813059	-1.279494
H	4.105689	-2.860999	1.628108

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	2.090459
S1	C6	1.775113
S2	P3	2.082394
S2	C7	1.778140
P3	O5	1.486173
P3	O4	1.595636
O4	C8	1.449881
C6	C11	1.390638
C6	C9	1.391402
C7	C10	1.391192
C7	C12	1.389844
C8	H21	1.090468
C8	H20	1.087801
C8	C13	1.507895
C9	C14	1.386818
C9	H22	1.082266
C10	C15	1.387258
C10	H23	1.081536
C11	H24	1.081080
C11	C16	1.387540
C12	H25	1.082187
C12	C17	1.387537
C13	H28	1.089981
C13	H26	1.089636
C13	H27	1.090209
C14	H29	1.081992
C14	C18	1.387961
C15	C19	1.389071
C15	H30	1.082001
C16	C18	1.388715
C16	H31	1.081995
C17	C19	1.387863
C17	H32	1.081999
C18	H33	1.081984
C19	H34	1.082029

Solvation input


CPCM Dielectric	-0.02899277Eh
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	-1830.89320061	Eh
Nuclear Repulsion	1925.97401543	Eh
Electronic Energy	-3756.86721604	Eh
One Electron Energy	-6347.14223908	Eh
Two Electron Energy	2590.27502303	Eh
Potential Energy	-3656.62606797	Eh
Kinetic Energy	1825.73286736	Eh
Virial Ratio	2.00282644
Dispersion correction	-0.019731299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15543	0.17577	1.33120
y	7.35104	-5.72638	1.62466
z	1.05385	-1.66087	-0.60702
μ [Debye]			5.55723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89320061	Eh
Final Single Point Energy	-1830.91293191
CPCM Dielectric	-0.02899277	Eh
Nuclear Repulsion	1925.97401543	Eh
Dispersion correction	-0.019731299	Eh

Report data

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