edifenphos_CONF104_water

Title:	edifenphos_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398286
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_CONF104_water
S	-1.421590	1.881284	-0.464272
S	0.326590	-0.668081	-1.509840
P	-0.982588	-0.104021	0.012406
O	-2.339384	-0.854401	-0.356434
O	-0.460351	-0.327768	1.383906
C	0.120586	2.578013	0.093227
C	0.996288	-2.119732	-0.725846
C	-3.290572	-1.251274	0.661866
C	0.295587	2.876066	1.439923
C	0.340224	-3.339085	-0.850221
C	1.134205	2.818180	-0.826361
C	2.184450	-2.018996	-0.012091
C	-3.973721	-0.076012	1.314952
C	1.503557	3.406979	1.867171
C	0.880937	-4.466107	-0.248553
C	2.338402	3.350175	-0.389175
C	2.720793	-3.153228	0.579375
C	2.524930	3.640003	0.955624
C	2.069095	-4.374278	0.464526
H	-4.009258	-1.871103	0.130903
H	-2.787294	-1.878095	1.399213
H	-0.502744	2.695372	2.146950
H	-0.582481	-3.407739	-1.410973
H	0.988717	2.586635	-1.872864
H	2.687305	-1.065188	0.078280
H	-4.459115	0.567605	0.581367
H	-4.743416	-0.453002	1.988989
H	-3.284614	0.524158	1.909200
H	1.646377	3.634799	2.914996
H	0.372139	-5.416597	-0.338184
H	3.131743	3.531925	-1.101259
H	3.646991	-3.080562	1.133538
H	3.467472	4.049574	1.293241
H	2.488631	-5.256222	0.930163

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	2.088392
S1	C6	1.781725
S2	P3	2.085508
S2	C7	1.780571
P3	O5	1.484522
P3	O4	1.593740
O4	C8	1.448862
C6	C9	1.390342
C6	C11	1.389513
C7	C12	1.389720
C7	C10	1.390220
C8	H20	1.087483
C8	H21	1.090813
C8	C13	1.508130
C9	H22	1.081605
C9	C14	1.386939
C10	H23	1.081915
C10	C15	1.387283
C11	H24	1.081642
C11	C16	1.387170
C12	H25	1.082026
C12	C17	1.387075
C13	H28	1.090047
C13	H26	1.089953
C13	H27	1.090357
C14	C18	1.388676
C14	H29	1.081775
C15	H30	1.081823
C15	C19	1.388753
C16	C18	1.388264
C16	H31	1.081428
C17	C19	1.388835
C17	H32	1.081767
C18	H33	1.081720
C19	H34	1.081967

Solvation input


CPCM Dielectric	-0.03080448Eh
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	-1830.89475131	Eh
Nuclear Repulsion	1878.52835726	Eh
Electronic Energy	-3709.42310856	Eh
One Electron Energy	-6253.27398226	Eh
Two Electron Energy	2543.85087370	Eh
Potential Energy	-3656.65439205	Eh
Kinetic Energy	1825.75964074	Eh
Virial Ratio	2.00281259
Dispersion correction	-0.016761968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20382	1.27891	0.07509
y	-3.91880	3.48754	-0.43126
z	8.59018	-8.54482	0.04536
μ [Debye]			1.11864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89475131	Eh
Final Single Point Energy	-1830.91151327
CPCM Dielectric	-0.03080448	Eh
Nuclear Repulsion	1878.52835726	Eh
Dispersion correction	-0.016761968	Eh

Report data

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