flucarbazone-Na_CONF6_gas

Title:	flucarbazone-Na_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430341
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11F3N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flucarbazone-Na_CONF6_gas
S	2.003153	-1.607507	0.041398
F	-0.121266	0.970315	2.810765
F	-0.210243	1.623612	0.756277
F	0.772733	2.833180	2.227973
O	1.687777	0.883145	1.653250
O	2.330230	-1.945008	1.403829
O	2.357940	-2.475548	-1.051739
O	-4.848069	-0.159610	-1.909419
O	0.148000	-0.663279	-2.086789
O	-2.021594	-1.488287	1.422897
N	0.340830	-1.378795	0.066853
N	-1.732654	-0.874037	-0.819974
N	-3.733226	-0.851341	-0.013173
N	-2.548094	-0.465427	-1.847100
C	2.618064	0.015110	-0.347965
C	2.423324	1.092729	0.509445
C	-0.348815	-0.955354	-1.040458
C	3.366429	0.171727	-1.503596
C	-2.434038	-1.120886	0.344531
C	-3.716098	-0.470768	-1.325528
C	2.997422	2.319452	0.226837
C	3.929193	1.402563	-1.796639
C	3.748629	2.467106	-0.929793
C	-4.876702	-0.968221	0.857550
C	0.550296	1.571411	1.851056
C	-4.754106	0.218929	-3.280944
H	-0.143305	-1.587255	0.940608
H	3.494661	-0.666650	-2.172733
H	2.877915	3.152679	0.904088
H	4.510231	1.525473	-2.699753
H	4.196568	3.427016	-1.148097
H	-5.387479	-0.012503	0.956080
H	-4.522392	-1.281446	1.835511
H	-5.577271	-1.710950	0.480826
H	-4.341382	-0.590610	-3.883195
H	-4.126206	1.101770	-3.401487
H	-5.768369	0.438462	-3.599906

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	C15	1.778371
S1	O6	1.441216
S1	N11	1.678176
S1	O7	1.440249
F2	C25	1.316569
F3	C25	1.334049
F4	C25	1.335517
O5	C16	1.375952
O5	C25	1.344136
O8	C26	1.425904
O8	C20	1.311147
O9	C17	1.194547
O10	C19	1.211597
N11	C17	1.371514
N11	H27	1.020436
N12	C17	1.403651
N12	C19	1.381646
N12	N14	1.373642
N13	C19	1.374226
N13	C24	1.441998
N13	C20	1.366530
N14	C20	1.279179
C15	C16	1.390805
C15	C18	1.385663
C16	C21	1.383584
C18	H28	1.080307
C18	C22	1.384751
C21	H29	1.080379
C21	C23	1.387050
C22	C23	1.384658
C22	H30	1.080892
C23	H31	1.081542
C24	H34	1.088285
C24	H33	1.086303
C24	H32	1.088117
C26	H35	1.090138
C26	H36	1.090045
C26	H37	1.085662

Total SCF energy

	Value	Units
Total Energy	-1832.17180566	Eh
Nuclear Repulsion	2865.35152601	Eh
Electronic Energy	-4697.52333167	Eh
One Electron Energy	-8218.96026962	Eh
Two Electron Energy	3521.43693795	Eh
Potential Energy	-3658.24733366	Eh
Kinetic Energy	1826.07552800	Eh
Virial Ratio	2.00333846
Dispersion correction	-0.020336581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13257	11.99452	-2.13805
y	-1.15765	2.91674	1.75909
z	-16.00150	15.15891	-0.84258
μ [Debye]			7.35612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1832.17180566	Eh
Final Single Point Energy	-1832.19214224
Nuclear Repulsion	2865.35152601	Eh
Dispersion correction	-0.020336581	Eh

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