edifenphos_CONF245_gas

Title:	edifenphos_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398372
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_CONF245_gas
S	-0.633957	0.995681	-1.135928
S	-1.052356	-2.294343	-0.714812
P	-1.370246	-0.446906	0.211805
O	-2.957190	-0.418138	0.006074
O	-0.818070	-0.293436	1.569609
C	0.449189	1.904803	-0.063005
C	0.721198	-2.254343	-0.586402
C	-3.737016	0.770234	0.191749
C	0.039647	3.132829	0.437633
C	1.475885	-1.977200	-1.720174
C	1.716506	1.413992	0.222795
C	1.344788	-2.504710	0.630071
C	-3.684812	1.318886	1.600600
C	0.902018	3.873009	1.232061
C	2.860364	-1.960787	-1.637372
C	2.570207	2.156652	1.022114
C	2.728464	-2.476474	0.706724
C	2.166102	3.384669	1.526314
C	3.486815	-2.208445	-0.424455
H	-3.413181	1.525595	-0.529641
H	-4.753228	0.477711	-0.069780
H	-0.949612	3.505742	0.207177
H	0.979011	-1.766692	-2.657243
H	2.028555	0.455685	-0.170890
H	0.749701	-2.706434	1.509179
H	-3.963766	0.562093	2.332301
H	-2.696425	1.692732	1.863499
H	-4.390416	2.146385	1.684656
H	0.583573	4.829353	1.624660
H	3.447935	-1.746648	-2.520107
H	3.554900	1.772004	1.252305
H	3.214543	-2.664677	1.654587
H	2.837349	3.960673	2.149774
H	4.566928	-2.192714	-0.360292

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	1.775070
S1	P3	2.107027
S2	C7	1.778646
S2	P3	2.091099
P3	O5	1.473799
P3	O4	1.600482
O4	C8	1.433468
C6	C9	1.387952
C6	C11	1.388765
C7	C10	1.389892
C7	C12	1.389732
C8	H21	1.089336
C8	C13	1.512814
C8	H20	1.093546
C9	H22	1.082039
C9	C14	1.386602
C10	C15	1.387050
C10	H23	1.081340
C11	H24	1.081996
C11	C16	1.385374
C12	H25	1.080579
C12	C17	1.386085
C13	H27	1.088938
C13	H28	1.090732
C13	H26	1.089007
C14	C18	1.386712
C14	H29	1.081728
C15	H30	1.081812
C15	C19	1.387423
C16	C18	1.387640
C16	H31	1.081925
C17	H32	1.081729
C17	C19	1.387985
C18	H33	1.082153
C19	H34	1.082131

Total SCF energy

	Value	Units
Total Energy	-1830.88084623	Eh
Nuclear Repulsion	1913.82889153	Eh
Electronic Energy	-3744.70973776	Eh
One Electron Energy	-6322.05841674	Eh
Two Electron Energy	2577.34867898	Eh
Potential Energy	-3656.65554642	Eh
Kinetic Energy	1825.77470018	Eh
Virial Ratio	2.00279670
Dispersion correction	-0.018956925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.83771	-2.47503	0.36268
y	9.75312	-9.01959	0.73353
z	6.59529	-6.78062	-0.18533
μ [Debye]			2.13262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88084623	Eh
Final Single Point Energy	-1830.89980316
Nuclear Repulsion	1913.82889153	Eh
Dispersion correction	-0.018956925	Eh

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