edifenphos_CONF252_gas

Title:	edifenphos_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398368
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_CONF252_gas
S	-0.624420	1.894263	1.868222
S	1.259966	-0.601052	0.899206
P	-0.747929	-0.052202	1.108896
O	-1.220611	0.076152	-0.414482
O	-1.583781	-0.899612	1.981529
C	0.097769	2.766203	0.497258
C	0.977319	-2.087207	-0.034514
C	-2.540302	-0.339108	-0.804177
C	-0.728388	3.332059	-0.466261
C	0.519851	-3.233344	0.604916
C	1.474940	2.934401	0.424160
C	1.232018	-2.095565	-1.400548
C	-2.583183	-1.817243	-1.114236
C	-0.173381	4.057001	-1.508699
C	0.312401	-4.389596	-0.131809
C	2.024322	3.659850	-0.622044
C	1.033762	-3.259609	-2.127140
C	1.202202	4.219935	-1.588657
C	0.570006	-4.404952	-1.495057
H	-3.267612	-0.083899	-0.030159
H	-2.772348	0.254909	-1.688338
H	-1.800287	3.207230	-0.394346
H	0.322277	-3.213781	1.667837
H	2.112568	2.497819	1.180945
H	1.578736	-1.193714	-1.886923
H	-3.567265	-2.079773	-1.505172
H	-1.837821	-2.087293	-1.862075
H	-2.406268	-2.412590	-0.219902
H	-0.817192	4.497862	-2.258311
H	-0.049763	-5.281090	0.362705
H	3.096977	3.788670	-0.679767
H	1.236293	-3.270173	-3.190164
H	1.633170	4.787593	-2.402813
H	0.411432	-5.310930	-2.065371

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	2.092978
S1	C6	1.778027
S2	C7	1.777745
S2	P3	2.092092
P3	O4	1.600182
P3	O5	1.475886
O4	C8	1.437320
C6	C9	1.389639
C6	C11	1.389329
C7	C12	1.389601
C7	C10	1.389884
C8	C13	1.510913
C8	H20	1.092344
C8	H21	1.090157
C9	C14	1.385731
C9	H22	1.081537
C10	C15	1.386621
C10	H23	1.081304
C11	C16	1.386593
C11	H24	1.081618
C12	H25	1.081716
C12	C17	1.386449
C13	H28	1.088839
C13	H26	1.090949
C13	H27	1.089842
C14	H29	1.082021
C14	C18	1.387505
C15	C19	1.387459
C15	H30	1.081882
C16	H31	1.081904
C16	C18	1.387053
C17	H32	1.082197
C17	C19	1.387951
C18	H33	1.082044
C19	H34	1.082220

Total SCF energy

	Value	Units
Total Energy	-1830.88153780	Eh
Nuclear Repulsion	1899.18778446	Eh
Electronic Energy	-3730.06932226	Eh
One Electron Energy	-6292.58498817	Eh
Two Electron Energy	2562.51566591	Eh
Potential Energy	-3656.64789147	Eh
Kinetic Energy	1825.76635367	Eh
Virial Ratio	2.00280166
Dispersion correction	-0.018712056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59904	4.79820	0.19916
y	-6.08103	6.18063	0.09960
z	-15.76095	13.95756	-1.80339
μ [Debye]			4.61867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8815378	Eh
Final Single Point Energy	-1830.90024986
Nuclear Repulsion	1899.18778446	Eh
Dispersion correction	-0.018712056	Eh

Report data

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