Famphur_CONF4_gas

Title:	Famphur_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383786
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF4_gas
S	-3.741737	-0.138269	-0.508186
S	2.718976	-0.567218	2.018470
P	3.230466	-0.196630	0.228095
O	2.111138	0.562856	-0.693398
O	-4.352440	0.962855	-1.222224
O	-4.061627	-1.516287	-0.807712
O	4.461039	0.784632	-0.036086
O	3.644334	-1.477483	-0.618058
N	-4.073090	0.095780	1.104972
C	-1.979006	0.043151	-0.629244
C	-1.426521	1.298235	-0.847847
C	-1.160223	-1.062684	-0.447197
C	0.765508	0.345520	-0.648476
C	-0.051725	1.449432	-0.850874
C	0.216252	-0.915768	-0.457524
C	-3.598467	-0.927579	2.018216
C	-3.935513	1.451548	1.603534
C	4.499381	2.075182	0.564981
C	4.113716	-1.399858	-1.963453
H	-2.063562	2.153351	-1.027824
H	-1.589672	-2.045904	-0.313608
H	0.392889	2.421014	-1.019470
H	0.845682	-1.784839	-0.323426
H	-2.522404	-0.857627	2.217181
H	-3.828240	-1.917558	1.634879
H	-4.125816	-0.809824	2.964320
H	-4.446413	1.512711	2.563887
H	-4.414442	2.155685	0.929547
H	-2.890652	1.748262	1.755166
H	5.510478	2.454017	0.440438
H	4.263833	2.022239	1.628972
H	3.800421	2.754058	0.074420
H	4.201962	-2.423417	-2.317579
H	5.090178	-0.919240	-2.011147
H	3.415029	-0.862390	-2.605596

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	C10	1.776173
S1	O6	1.446022
S1	N9	1.663386
S1	O5	1.447509
S2	P3	1.898526
P3	O4	1.636723
P3	O7	1.595925
P3	O8	1.589920
O4	C13	1.363808
O7	C18	1.424174
O8	C19	1.427036
N9	C17	1.451068
N9	C16	1.451394
C10	C11	1.388619
C10	C12	1.387955
C11	C14	1.383088
C11	H20	1.081405
C12	H21	1.081200
C12	C15	1.384332
C13	C14	1.388329
C13	C15	1.388882
C14	H22	1.081701
C15	H23	1.081411
C16	H25	1.086187
C16	H24	1.096536
C16	H26	1.089530
C17	H29	1.096707
C17	H27	1.089513
C17	H28	1.086020
C18	H32	1.090902
C18	H30	1.086897
C18	H31	1.091037
C19	H33	1.086676
C19	H35	1.090588
C19	H34	1.089379

Total SCF energy

	Value	Units
Total Energy	-1959.49888071	Eh
Nuclear Repulsion	2019.90956790	Eh
Electronic Energy	-3979.40844862	Eh
One Electron Energy	-6712.00822234	Eh
Two Electron Energy	2732.59977373	Eh
Potential Energy	-3913.19928850	Eh
Kinetic Energy	1953.70040779	Eh
Virial Ratio	2.00296794
Dispersion correction	-0.018144134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74930	3.70190	1.95261
y	5.62959	-4.60465	1.02493
z	3.94372	-3.71008	0.23365
μ [Debye]			5.63670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.49888071	Eh
Final Single Point Energy	-1959.51702485
Nuclear Repulsion	2019.9095679	Eh
Dispersion correction	-0.018144134	Eh

Report data

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