edifenphos_CONF160_water

Title:	edifenphos_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398275
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_CONF160_water
S	0.183639	0.818434	-1.008900
S	-1.083271	-2.127873	-0.506494
P	-0.865236	-0.273079	0.434383
O	-2.346465	0.300277	0.503191
O	-0.232067	-0.287892	1.775143
C	0.413649	2.305657	-0.060444
C	0.570528	-2.730176	-0.240143
C	-3.211885	0.460078	-0.642539
C	1.564180	2.461704	0.704167
C	1.521957	-2.599768	-1.245712
C	-0.544687	3.311574	-0.117409
C	0.882087	-3.364583	0.957740
C	-4.243437	1.507825	-0.317601
C	1.756606	3.638407	1.412736
C	2.799359	-3.103183	-1.043592
C	-0.345124	4.482871	0.598722
C	2.161099	-3.866843	1.148674
C	0.803753	4.647480	1.360794
C	3.119092	-3.734958	0.151466
H	-2.625712	0.755363	-1.515840
H	-3.684678	-0.500655	-0.856139
H	2.305812	1.674753	0.739732
H	1.270224	-2.111418	-2.178382
H	-1.435887	3.185814	-0.718823
H	0.133501	-3.471512	1.731577
H	-3.781868	2.477126	-0.128852
H	-4.915873	1.615401	-1.168874
H	-4.842841	1.228191	0.549023
H	2.651986	3.765816	2.006379
H	3.543855	-3.000093	-1.822035
H	-1.087900	5.268427	0.557994
H	2.408425	-4.361560	2.078957
H	0.956827	5.564424	1.914476
H	4.116046	-4.126291	0.306445

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	1.778850
S1	P3	2.091556
S2	P3	2.091184
S2	C7	1.780102
P3	O5	1.482822
P3	O4	1.589815
O4	C8	1.444709
C6	C9	1.390217
C6	C11	1.390511
C7	C10	1.390465
C7	C12	1.390850
C8	H20	1.092450
C8	H21	1.091864
C8	C13	1.505808
C9	H22	1.081931
C9	C14	1.386985
C10	H23	1.082464
C10	C15	1.387817
C11	C16	1.387302
C11	H24	1.082475
C12	C17	1.387297
C12	H25	1.081960
C13	H26	1.090053
C13	H27	1.090142
C13	H28	1.090191
C14	C18	1.388832
C14	H29	1.081827
C15	C19	1.389076
C15	H30	1.082070
C16	H31	1.081884
C16	C18	1.388441
C17	H32	1.082285
C17	C19	1.389089
C18	H33	1.082027
C19	H34	1.082163

Solvation input


CPCM Dielectric	-0.03594320Eh
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	-1830.89599393	Eh
Nuclear Repulsion	1866.02756435	Eh
Electronic Energy	-3696.92355827	Eh
One Electron Energy	-6227.79043710	Eh
Two Electron Energy	2530.86687882	Eh
Potential Energy	-3656.62448587	Eh
Kinetic Energy	1825.72849194	Eh
Virial Ratio	2.00283038
Dispersion correction	-0.016536285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.28830	3.12313	-0.16517
y	7.80363	-7.13002	0.67361
z	-0.38453	-1.21889	-1.60341
μ [Debye]			4.44050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89599393	Eh
Final Single Point Energy	-1830.91253021
CPCM Dielectric	-0.0359432	Eh
Nuclear Repulsion	1866.02756435	Eh
Dispersion correction	-0.016536285	Eh

Report data

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