SULFENTRAZONE_2

Title:	SULFENTRAZONE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285534
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_2
Cl	0.826827	3.373659	0.738190
Cl	-4.271326	1.889698	0.093154
S	-2.856602	-2.034100	0.169489
F	4.897767	-1.108489	1.383606
F	4.627195	-2.226248	-0.455927
O	1.141715	-1.416429	0.824720
O	-1.434831	-2.140621	0.405861
O	-3.733486	-1.900111	1.278854
N	1.426909	0.593328	-0.425077
N	3.149289	-0.582897	0.044785
N	2.496797	1.252406	-0.974284
N	-3.067770	-0.739802	-0.889172
C	0.084026	1.056524	-0.463884
C	1.812252	-0.521574	0.183328
C	3.533733	0.544130	-0.682744
C	-2.197493	0.351674	-0.687444
C	-0.850706	0.159305	-0.932308
C	-0.311784	2.264266	0.103300
C	-2.602997	1.578427	-0.162092
C	-1.666664	2.540666	0.187502
C	3.990785	-1.645001	0.564675
C	4.926373	0.865949	-1.063455
C	-3.354525	-3.394372	-0.818584
H	-0.529882	-0.748329	-1.421802
H	-4.045404	-0.468205	-0.889112
H	-1.995355	3.481833	0.604857
H	3.376162	-2.371436	1.095555
H	4.917619	1.785701	-1.641372
H	5.358421	0.065311	-1.662389
H	5.544657	1.002216	-0.176964
H	-4.393288	-3.250908	-1.107947
H	-2.707955	-3.464069	-1.688239
H	-3.264376	-4.277373	-0.188357
H	0.161974	-1.457932	0.685603

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	1.711804
Cl2	C19	1.716206
S3	C23	1.753441
S3	N12	1.685397
S3	O7	1.445217
S3	O8	1.420412
F4	C21	1.334582
F5	C21	1.335850
O6	C14	1.289096
O6	H34	0.990439
N9	C13	1.421053
N9	N11	1.371376
N9	C14	1.327273
N10	C21	1.451367
N10	C15	1.395452
N10	C14	1.345594
N11	C15	1.289142
N12	C16	1.410460
N12	H25	1.014659
C13	C18	1.391763
C13	C17	1.377733
C15	C22	1.479174
C16	C19	1.394758
C16	C17	1.382317
C17	H24	1.079968
C18	C20	1.385347
C19	C20	1.387386
C20	H26	1.080749
C21	H27	1.089634
C22	H30	1.089362
C22	H29	1.089224
C22	H28	1.086282
C23	H33	1.088579
C23	H31	1.087815
C23	H32	1.085914

Total SCF energy

	Value	Units
Total Energy	-2388.66710721	Eh
Nuclear Repulsion	2591.41480525	Eh
Electronic Energy	-4980.08191246	Eh
One Electron Energy	-8416.36331851	Eh
Two Electron Energy	3436.28140605	Eh
Potential Energy	-4771.16442295	Eh
Kinetic Energy	2382.49731574	Eh
Virial Ratio	2.00258963
Dispersion correction	-0.019825838	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91049	2.87012	0.95963
y	-13.30561	12.09750	-1.20811
z	-8.09317	6.83319	-1.25998
μ [Debye]			5.06319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.66710721	Eh
Final Single Point Energy	-2388.68694761
Nuclear Repulsion	2591.41480525	Eh
Zero point vibrational energy	0.23730012	Eh
Dispersion correction	-0.019825838	Eh


Total enthalpy	-2388.4271119	Eh
Final Gibbs free energy	-2388.49839063	Eh

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