SULFENTRAZONE_1

Title:	SULFENTRAZONE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285535
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H11Cl2F2N4O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
SULFENTRAZONE_1
Cl	-1.099516	3.205163	0.560899
Cl	4.094760	2.226458	-0.308780
S	3.431879	-1.934292	0.139410
F	-5.764079	-0.092325	-0.001315
F	-5.151623	-1.519649	-1.514657
O	-2.691538	1.423939	-1.819319
O	2.131518	-2.337162	0.582950
O	4.284163	-2.807117	-0.584641
N	-1.467103	0.300807	-0.188259
N	-3.554555	-0.290936	-0.471556
N	-1.797931	-0.741432	0.641668
N	3.195554	-0.614504	-0.845688
C	-0.139389	0.802276	-0.247111
C	-2.563881	0.616956	-0.957918
C	-3.044239	-1.095495	0.474373
C	2.195469	0.328377	-0.578121
C	0.868251	-0.073308	-0.599999
C	0.141170	2.128642	0.071584
C	2.469233	1.669903	-0.298201
C	1.452814	2.563761	0.003665
C	-4.903489	-0.309024	-1.001999
C	-3.734153	-2.179981	1.200541
C	4.311202	-1.314175	1.537834
H	0.639318	-1.090535	-0.882738
H	4.047970	-0.275887	-1.268088
H	1.690513	3.593908	0.227490
H	-4.983456	0.464879	-1.765224
H	-3.057343	-2.658202	1.904194
H	-4.102394	-2.919580	0.489859
H	-4.590668	-1.773022	1.737758
H	5.275174	-0.933347	1.209603
H	3.722838	-0.535487	2.018215
H	4.452245	-2.153262	2.216491
H	-1.103602	-1.147857	1.253323

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.713951
Cl2	C19	1.718198
S3	C23	1.764467
S3	N12	1.663763
S3	O7	1.431772
S3	O8	1.418612
F4	C21	1.337513
F5	C21	1.337909
O6	C14	1.187236
N9	C13	1.420479
N9	C14	1.376680
N9	N11	1.372767
N10	C21	1.449593
N10	C14	1.429073
N10	C15	1.342579
N11	C15	1.306381
N11	H34	1.010641
N12	C16	1.400281
N12	H25	1.009800
C13	C18	1.392669
C13	C17	1.380766
C15	C22	1.476283
C16	C19	1.397496
C16	C17	1.386844
C17	H24	1.080325
C18	C20	1.383601
C19	C20	1.386799
C20	H26	1.080649
C21	H27	1.089878
C22	H30	1.089879
C22	H29	1.089806
C22	H28	1.087150
C23	H33	1.088364
C23	H32	1.087793
C23	H31	1.087202

Total SCF energy

	Value	Units
Total Energy	-2388.65839684	Eh
Nuclear Repulsion	2536.64797303	Eh
Electronic Energy	-4925.30636988	Eh
One Electron Energy	-8307.35532294	Eh
Two Electron Energy	3382.04895307	Eh
Potential Energy	-4771.17579408	Eh
Kinetic Energy	2382.51739723	Eh
Virial Ratio	2.00257753
Dispersion correction	-0.019562977	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.13264	-10.26605	-2.13341
y	-15.39445	14.77409	-0.62036
z	8.54212	-6.58134	1.96078
μ [Debye]			7.53202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.65839684	Eh
Final Single Point Energy	-2388.68121945
Nuclear Repulsion	2536.64797303	Eh
Zero point vibrational energy	0.23694358	Eh
Dispersion correction	-0.019562977	Eh


Total enthalpy	-2388.42109273	Eh
Final Gibbs free energy	-2388.49422187	Eh

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