edifenphos_CONF13_water

Title:	edifenphos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398281
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_CONF13_water
S	-0.878309	1.510942	-0.561576
S	-1.199932	-1.885647	-0.339712
P	-1.527548	-0.074537	0.657864
O	-3.112025	0.022931	0.637828
O	-0.967013	-0.021283	2.028822
C	0.686347	1.881593	0.198480
C	0.566549	-1.795489	-0.524407
C	-3.930208	0.098356	-0.555087
C	0.736734	2.532908	1.426500
C	1.100720	-1.663103	-1.800957
C	1.853340	1.571646	-0.488283
C	1.398175	-1.918861	0.584349
C	-4.730993	-1.166912	-0.719670
C	1.969358	2.846526	1.979048
C	2.478852	-1.656617	-1.966829
C	3.081726	1.896449	0.069393
C	2.773232	-1.889750	0.409506
C	3.141056	2.526261	1.304753
C	3.314450	-1.762082	-0.863591
H	-4.579083	0.961071	-0.416024
H	-3.316850	0.285434	-1.440521
H	-0.174577	2.796668	1.945341
H	0.448394	-1.565616	-2.658608
H	1.805513	1.072621	-1.446398
H	0.980143	-2.043367	1.573750
H	-4.099793	-2.028040	-0.939207
H	-5.320245	-1.383035	0.170909
H	-5.420301	-1.040934	-1.554460
H	2.013042	3.346435	2.937484
H	2.897117	-1.558013	-2.959622
H	3.991143	1.648189	-0.461523
H	3.422769	-1.975651	1.270322
H	4.100054	2.773085	1.740855
H	4.388352	-1.748643	-0.995018

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	1.778543
S1	P3	2.102924
S2	C7	1.778397
S2	P3	2.093468
P3	O5	1.482080
P3	O4	1.587598
O4	C8	1.448502
C6	C9	1.390965
C6	C11	1.389094
C7	C12	1.391460
C7	C10	1.390124
C8	H21	1.093252
C8	H20	1.088418
C8	C13	1.506402
C9	H22	1.081320
C9	C14	1.386733
C10	C15	1.388093
C10	H23	1.081942
C11	H24	1.081341
C11	C16	1.387599
C12	H25	1.081280
C12	C17	1.386434
C13	H26	1.090024
C13	H28	1.089904
C13	H27	1.089522
C14	C18	1.389287
C14	H29	1.081858
C15	C19	1.387977
C15	H30	1.081807
C16	C18	1.387911
C16	H31	1.081917
C17	C19	1.389242
C17	H32	1.081795
C18	H33	1.082028
C19	H34	1.081998

Solvation input


CPCM Dielectric	-0.03280057Eh
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	-1830.89263183	Eh
Nuclear Repulsion	1921.52370464	Eh
Electronic Energy	-3752.41633648	Eh
One Electron Energy	-6338.64962542	Eh
Two Electron Energy	2586.23328894	Eh
Potential Energy	-3656.62889473	Eh
Kinetic Energy	1825.73626290	Eh
Virial Ratio	2.00282427
Dispersion correction	-0.019415687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62624	-1.84272	0.78352
y	-0.49240	0.66380	0.17140
z	-4.38200	2.27455	-2.10745
μ [Debye]			5.73153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89263183	Eh
Final Single Point Energy	-1830.91204752
CPCM Dielectric	-0.03280057	Eh
Nuclear Repulsion	1921.52370464	Eh
Dispersion correction	-0.019415687	Eh

Report data

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