edifenphos_CONF332_water

Title:	edifenphos_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398242
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_CONF332_water
S	-0.592946	1.909361	-1.195391
S	0.317785	-1.079934	-1.877696
P	-0.121909	0.110554	-0.226028
O	-1.487644	-0.519922	0.303975
O	0.944615	0.256030	0.799903
C	0.142576	3.035557	-0.031659
C	0.403939	-2.624842	-0.994931
C	-1.803438	-0.582432	1.717501
C	-0.609954	3.502161	1.039308
C	-0.670496	-3.505670	-1.040580
C	1.452431	3.459994	-0.220229
C	1.550283	-2.934710	-0.270116
C	-1.369399	-1.900407	2.305428
C	-0.040019	4.396900	1.933760
C	-0.592770	-4.708256	-0.352421
C	2.011676	4.358902	0.676481
C	1.612660	-4.134242	0.424264
C	1.269047	4.823986	1.753790
C	0.542744	-5.018993	0.385078
H	-1.352808	0.259032	2.246087
H	-2.884354	-0.464807	1.770577
H	-1.630064	3.168305	1.177046
H	-1.559521	-3.256282	-1.604751
H	2.030516	3.093143	-1.057910
H	2.387536	-2.249529	-0.250065
H	-0.286119	-2.021419	2.274659
H	-1.681719	-1.943499	3.349512
H	-1.831092	-2.739864	1.785690
H	-0.620730	4.759310	2.771452
H	-1.425963	-5.397891	-0.385425
H	3.031055	4.691876	0.533844
H	2.500276	-4.377076	0.993640
H	1.710515	5.522127	2.452652
H	0.595674	-5.954462	0.926334

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	2.096961
S1	C6	1.778646
S2	C7	1.781414
S2	P3	2.082931
P3	O4	1.594878
P3	O5	1.487001
O4	C8	1.449720
C6	C11	1.389757
C6	C9	1.389601
C7	C12	1.391215
C7	C10	1.390091
C8	H20	1.091115
C8	H21	1.088592
C8	C13	1.507019
C9	C14	1.387598
C9	H22	1.082153
C10	C15	1.387738
C10	H23	1.082058
C11	H24	1.081883
C11	C16	1.387400
C12	H25	1.082066
C12	C17	1.387419
C13	H28	1.089943
C13	H26	1.090452
C13	H27	1.090648
C14	C18	1.388685
C14	H29	1.081801
C15	H30	1.082080
C15	C19	1.389192
C16	H31	1.081827
C16	C18	1.388667
C17	C19	1.388899
C17	H32	1.082137
C18	H33	1.081990
C19	H34	1.082064

Solvation input


CPCM Dielectric	-0.03106461Eh
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	-1830.89347804	Eh
Nuclear Repulsion	1867.75563351	Eh
Electronic Energy	-3698.64911155	Eh
One Electron Energy	-6231.51468672	Eh
Two Electron Energy	2532.86557518	Eh
Potential Energy	-3656.62351485	Eh
Kinetic Energy	1825.73003681	Eh
Virial Ratio	2.00282815
Dispersion correction	-0.017814973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88420	1.01411	-0.87008
y	-6.47583	5.92405	-0.55178
z	15.50992	-14.38266	1.12727
μ [Debye]			3.88175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89347804	Eh
Final Single Point Energy	-1830.91129301
CPCM Dielectric	-0.03106461	Eh
Nuclear Repulsion	1867.75563351	Eh
Dispersion correction	-0.017814973	Eh

Report data

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