edifenphos_CONF245_water

Title:	edifenphos_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398261
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_CONF245_water
S	-0.619065	0.971873	-1.164104
S	-1.056461	-2.315187	-0.682205
P	-1.373395	-0.444418	0.185658
O	-2.956647	-0.412340	0.017333
O	-0.809921	-0.271093	1.548191
C	0.453890	1.886870	-0.083025
C	0.719759	-2.275164	-0.561101
C	-3.744439	0.792846	0.180581
C	-0.008427	3.053861	0.512739
C	1.468875	-1.977514	-1.693699
C	1.757440	1.450499	0.123035
C	1.343283	-2.543111	0.652114
C	-3.642860	1.398001	1.559021
C	0.843261	3.788874	1.324388
C	2.853417	-1.945890	-1.607382
C	2.600162	2.190269	0.938045
C	2.727122	-2.498620	0.730747
C	2.145268	3.357884	1.537060
C	3.481917	-2.199820	-0.396213
H	-3.451259	1.512058	-0.586404
H	-4.764013	0.477793	-0.028921
H	-1.024342	3.385693	0.345484
H	0.976968	-1.769660	-2.634137
H	2.110880	0.541245	-0.346703
H	0.756383	-2.788736	1.526854
H	-3.861942	0.668123	2.337024
H	-2.665688	1.837413	1.752891
H	-4.379223	2.196671	1.635650
H	0.486925	4.697659	1.790652
H	3.438848	-1.716387	-2.487604
H	3.614317	1.853045	1.103416
H	3.215013	-2.700204	1.674724
H	2.806181	3.931522	2.171782
H	4.561149	-2.167309	-0.330209

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	1.776847
S1	P3	2.096843
S2	C7	1.780794
S2	P3	2.086483
P3	O5	1.484601
P3	O4	1.592498
O4	C8	1.449048
C6	C9	1.389439
C6	C11	1.390008
C7	C10	1.390161
C7	C12	1.390133
C8	H21	1.087511
C8	C13	1.508850
C8	H20	1.091552
C9	H22	1.081744
C9	C14	1.387224
C10	C15	1.387590
C10	H23	1.081480
C11	H24	1.082736
C11	C16	1.386247
C12	H25	1.081644
C12	C17	1.386785
C13	H27	1.088822
C13	H28	1.089025
C13	H26	1.089040
C14	C18	1.387878
C14	H29	1.081789
C15	H30	1.081754
C15	C19	1.387956
C16	H31	1.081470
C16	C18	1.388910
C17	H32	1.081557
C17	C19	1.388897
C18	H33	1.081082
C19	H34	1.081737

Solvation input


CPCM Dielectric	-0.03168018Eh
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	-1830.89429829	Eh
Nuclear Repulsion	1915.18812490	Eh
Electronic Energy	-3746.08242320	Eh
One Electron Energy	-6326.26243841	Eh
Two Electron Energy	2580.18001521	Eh
Potential Energy	-3656.65648831	Eh
Kinetic Energy	1825.76219002	Eh
Virial Ratio	2.00281094
Dispersion correction	-0.019087719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86642	-2.30951	0.55692
y	9.93564	-8.69475	1.24089
z	6.57312	-7.18996	-0.61684
μ [Debye]			3.79611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89429829	Eh
Final Single Point Energy	-1830.91338601
CPCM Dielectric	-0.03168018	Eh
Nuclear Repulsion	1915.1881249	Eh
Dispersion correction	-0.019087719	Eh

Report data

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