edifenphos_CONF249_water

Title:	edifenphos_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398257
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_CONF249_water
S	0.751874	0.634800	1.311754
S	-1.025947	-2.137489	1.194223
P	-1.043146	-0.141498	0.589479
O	-0.817344	-0.095230	-0.988034
O	-2.279162	0.513700	1.089239
C	0.560378	2.256284	0.598611
C	0.366046	-2.743832	0.266112
C	-1.927741	0.129802	-1.893513
C	1.174842	2.549571	-0.612893
C	0.186484	-3.166865	-1.046108
C	-0.199204	3.213317	1.262101
C	1.610822	-2.836495	0.877673
C	-2.054377	1.594955	-2.222882
C	1.028041	3.815568	-1.161173
C	1.268157	-3.669910	-1.753396
C	-0.341220	4.475951	0.704299
C	2.686531	-3.343099	0.162351
C	0.270795	4.777008	-0.505131
C	2.517028	-3.755613	-1.152157
H	-1.695583	-0.457004	-2.780547
H	-2.851415	-0.263661	-1.467187
H	1.761069	1.797654	-1.124150
H	-0.788434	-3.107696	-1.511667
H	-0.669917	2.978654	2.207351
H	1.741780	-2.518603	1.903557
H	-1.148460	1.978045	-2.691936
H	-2.877220	1.731840	-2.925127
H	-2.269568	2.190979	-1.335606
H	1.504692	4.048757	-2.103887
H	1.133050	-3.996885	-2.775647
H	-0.931144	5.224079	1.216771
H	3.657102	-3.413853	0.634827
H	0.157608	5.762879	-0.936538
H	3.358154	-4.148380	-1.707827

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	1.781700
S1	P3	2.084806
S2	P3	2.085663
S2	C7	1.779519
P3	O4	1.594263
P3	O5	1.485523
O4	C8	1.450349
C6	C9	1.389721
C6	C11	1.390358
C7	C10	1.390367
C7	C12	1.389986
C8	C13	1.507048
C8	H20	1.088608
C8	H21	1.090752
C9	C14	1.387411
C9	H22	1.081862
C10	C15	1.386841
C10	H23	1.081994
C11	C16	1.387644
C11	H24	1.081728
C12	H25	1.081963
C12	C17	1.387618
C13	H26	1.089704
C13	H28	1.090326
C13	H27	1.090393
C14	H29	1.081796
C14	C18	1.388589
C15	C19	1.388709
C15	H30	1.081741
C16	H31	1.081819
C16	C18	1.388495
C17	H32	1.081780
C17	C19	1.388103
C18	H33	1.082065
C19	H34	1.081909

Solvation input


CPCM Dielectric	-0.03149957Eh
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	-1830.89606345	Eh
Nuclear Repulsion	1895.36283202	Eh
Electronic Energy	-3726.25889547	Eh
One Electron Energy	-6286.27217965	Eh
Two Electron Energy	2560.01328418	Eh
Potential Energy	-3656.64069683	Eh
Kinetic Energy	1825.74463338	Eh
Virial Ratio	2.00282155
Dispersion correction	-0.018501114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17077	0.25031	1.42108
y	7.43243	-7.39542	0.03700
z	-15.33638	13.06557	-2.27081
μ [Debye]			6.80965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89606345	Eh
Final Single Point Energy	-1830.91456456
CPCM Dielectric	-0.03149957	Eh
Nuclear Repulsion	1895.36283202	Eh
Dispersion correction	-0.018501114	Eh

Report data

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