edifenphos_CONF81_gas

Title:	edifenphos_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398357
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_CONF81_gas
S	-1.315518	1.818492	-0.137957
S	-0.534182	-1.226627	-1.469281
P	-1.628513	-0.247617	0.026613
O	-3.092968	-0.314395	-0.616453
O	-1.449089	-0.806195	1.382762
C	0.435850	1.879401	0.157555
C	0.952594	-1.626650	-0.579919
C	-4.225981	-0.721585	0.167929
C	1.245975	2.429621	-0.829074
C	0.940614	-2.579423	0.431859
C	0.987374	1.446139	1.358624
C	2.144330	-1.029275	-0.968763
C	-4.701637	0.379521	1.088264
C	2.609841	2.553572	-0.610189
C	2.126477	-2.917380	1.063417
C	2.354457	1.549960	1.556454
C	3.327631	-1.382654	-0.339495
C	3.166017	2.107835	0.579169
C	3.320170	-2.323815	0.678140
H	-4.991893	-0.978869	-0.562497
H	-3.986060	-1.623485	0.734042
H	0.808469	2.759022	-1.762149
H	0.011821	-3.045599	0.725728
H	0.355086	1.018427	2.123648
H	2.142318	-0.281155	-1.749160
H	-4.930780	1.289310	0.534202
H	-5.610004	0.060349	1.599870
H	-3.957141	0.612265	1.848941
H	3.237510	2.991910	-1.374964
H	2.117441	-3.653721	1.855884
H	2.786345	1.194614	2.482179
H	4.253896	-0.912305	-0.640861
H	4.231508	2.196279	0.745849
H	4.244043	-2.596438	1.171095

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	2.096153
S1	C6	1.777168
S2	C7	1.778057
S2	P3	2.096120
P3	O4	1.600819
P3	O5	1.477614
O4	C8	1.436933
C6	C9	1.390137
C6	C11	1.390849
C7	C12	1.388629
C7	C10	1.389825
C8	H20	1.089192
C8	H21	1.091545
C8	C13	1.511853
C9	C14	1.386869
C9	H22	1.081917
C10	H23	1.079970
C10	C15	1.385407
C11	C16	1.385219
C11	H24	1.080735
C12	C17	1.386022
C12	H25	1.081068
C13	H28	1.089529
C13	H27	1.090294
C13	H26	1.089590
C14	C18	1.386573
C14	H29	1.082123
C15	C19	1.387682
C15	H30	1.081796
C16	H31	1.081557
C16	C18	1.387422
C17	C19	1.386153
C17	H32	1.081673
C18	H33	1.082070
C19	H34	1.082067

Total SCF energy

	Value	Units
Total Energy	-1830.88069588	Eh
Nuclear Repulsion	1926.90997575	Eh
Electronic Energy	-3757.79067163	Eh
One Electron Energy	-6348.27954814	Eh
Two Electron Energy	2590.48887651	Eh
Potential Energy	-3656.65533004	Eh
Kinetic Energy	1825.77463416	Eh
Virial Ratio	2.00279665
Dispersion correction	-0.020065483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.33566	-1.85701	0.47865
y	-0.28044	0.36076	0.08032
z	6.67607	-6.64660	0.02947
μ [Debye]			1.23593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88069588	Eh
Final Single Point Energy	-1830.90076136
Nuclear Repulsion	1926.90997575	Eh
Dispersion correction	-0.020065483	Eh

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