edifenphos_CONF79_water

Title:	edifenphos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398233
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_CONF79_water
S	-1.481587	1.820020	-0.012844
S	0.061222	-0.764678	-1.274056
P	-0.789401	-0.081548	0.510878
O	-2.108588	-0.923105	0.793103
O	0.137673	-0.133964	1.664873
C	0.091905	2.653196	0.031067
C	0.858926	-2.205919	-0.597075
C	-3.173590	-1.139180	-0.160199
C	0.582581	3.113866	1.247641
C	2.164206	-2.105904	-0.130530
C	0.798200	2.859699	-1.147357
C	0.176592	-3.416061	-0.551637
C	-4.385998	-0.314593	0.191210
C	1.798879	3.778822	1.281652
C	2.791036	-3.231199	0.383381
C	2.014044	3.527259	-1.102171
C	0.811389	-4.535274	-0.032276
C	2.515233	3.983012	0.109596
C	2.115942	-4.443755	0.434506
H	-2.829296	-0.924770	-1.174295
H	-3.400708	-2.202950	-0.112261
H	0.019621	2.958611	2.158124
H	2.687091	-1.159680	-0.169932
H	0.406393	2.502680	-2.090422
H	-0.839104	-3.485162	-0.918917
H	-5.193669	-0.572416	-0.493825
H	-4.729674	-0.519351	1.204577
H	-4.204611	0.756129	0.095118
H	2.186028	4.137126	2.226070
H	3.806941	-3.157970	0.747883
H	2.569218	3.688839	-2.016413
H	0.284037	-5.479041	0.006834
H	3.464441	4.501299	0.140485
H	2.607931	-5.318507	0.838688

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	2.090303
S1	C6	1.781007
S2	P3	2.091941
S2	C7	1.780958
P3	O5	1.481188
P3	O4	1.590007
O4	C8	1.445580
C6	C11	1.389309
C6	C9	1.390335
C7	C10	1.389756
C7	C12	1.389996
C8	H21	1.088801
C8	H20	1.092200
C8	C13	1.507768
C9	C14	1.386616
C9	H22	1.081669
C10	C15	1.386834
C10	H23	1.081805
C11	H24	1.081826
C11	C16	1.387788
C12	H25	1.082270
C12	C17	1.387567
C13	H26	1.089990
C13	H28	1.090220
C13	H27	1.089473
C14	H29	1.081754
C14	C18	1.388730
C15	H30	1.081798
C15	C19	1.388761
C16	C18	1.388265
C16	H31	1.081742
C17	C19	1.388567
C17	H32	1.081816
C18	H33	1.081929
C19	H34	1.081946

Solvation input


CPCM Dielectric	-0.03547747Eh
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	-1830.89484390	Eh
Nuclear Repulsion	1872.57381365	Eh
Electronic Energy	-3703.46865754	Eh
One Electron Energy	-6241.05680640	Eh
Two Electron Energy	2537.58814886	Eh
Potential Energy	-3656.64395244	Eh
Kinetic Energy	1825.74910854	Eh
Virial Ratio	2.00281842
Dispersion correction	-0.016534491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47702	2.08414	-0.39288
y	-3.66039	3.29312	-0.36726
z	-0.55444	-0.98410	-1.53854
μ [Debye]			4.14270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8948439	Eh
Final Single Point Energy	-1830.91137839
CPCM Dielectric	-0.03547747	Eh
Nuclear Repulsion	1872.57381365	Eh
Dispersion correction	-0.016534491	Eh

Report data

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