SULFENTRAZONE_5

Title:	SULFENTRAZONE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285531
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_5
Cl	-1.131150	3.190666	0.089313
Cl	4.061556	1.990242	-0.254123
S	3.684810	-1.798353	0.234654
F	-4.956779	-1.889559	1.147707
F	-5.820898	-0.163121	0.158632
O	-2.356221	0.827608	1.730326
O	2.521614	-2.776242	0.536168
O	4.871863	-2.409462	-0.220623
N	-1.572904	0.220350	-0.386452
N	-3.564012	-0.400444	0.143887
N	-2.023443	-0.583089	-1.417533
N	3.129431	-0.790406	-0.874539
C	-0.247992	0.668127	-0.362356
C	-2.476726	0.308815	0.651840
C	-3.219656	-0.925831	-1.089450
C	2.091147	0.162210	-0.602069
C	0.768854	-0.234565	-0.637426
C	0.077118	2.003201	-0.106916
C	2.413467	1.485452	-0.299473
C	1.408277	2.399752	-0.062842
C	-4.766808	-0.579608	0.884396
C	-4.116850	-1.759615	-1.922314
C	3.793481	-1.025254	1.794262
H	0.503680	-1.250915	-0.892879
H	3.851663	-0.534502	-1.538789
H	1.651210	3.433724	0.136163
H	-4.698126	-0.017329	1.815285
H	-3.583531	-2.055260	-2.821362
H	-5.008041	-1.198143	-2.200780
H	-4.437711	-2.646685	-1.377354
H	4.574550	-0.271353	1.709297
H	2.833739	-0.575290	2.042852
H	4.064813	-1.797489	2.512294
H	2.360313	-3.401384	-0.187695

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	1.705430
Cl2	C19	1.724258
S3	C23	1.744095
S3	N12	1.598347
S3	O7	1.549259
S3	O8	1.410612
F4	C21	1.349590
F5	C21	1.345846
O6	C14	1.202830
O7	H34	0.969948
N9	C13	1.398741
N9	N11	1.382616
N9	C14	1.379409
N10	C21	1.423788
N10	C14	1.394007
N10	C15	1.384100
N11	C15	1.286871
N12	C16	1.435183
N12	H25	1.014068
C13	C18	1.397630
C13	C17	1.387261
C15	C22	1.481153
C16	C19	1.395143
C16	C17	1.380992
C17	H24	1.080991
C18	C20	1.389669
C19	C20	1.379255
C20	H26	1.080610
C21	H27	1.089692
C22	H29	1.089502
C22	H30	1.089416
C22	H28	1.086334
C23	H31	1.088878
C23	H33	1.088824
C23	H32	1.088747

Total SCF energy

	Value	Units
Total Energy	-2388.63781475	Eh
Nuclear Repulsion	2541.13422685	Eh
Electronic Energy	-4929.77204159	Eh
One Electron Energy	-8316.80953048	Eh
Two Electron Energy	3387.03748888	Eh
Potential Energy	-4771.11765321	Eh
Kinetic Energy	2382.47983847	Eh
Virial Ratio	2.00258469
Dispersion correction	-0.019509225	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09754	-4.21686	3.88068
y	-14.97779	12.83267	-2.14512
z	-1.76102	1.68147	-0.07954
μ [Debye]			11.27240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.63781475	Eh
Final Single Point Energy	-2388.65735505
Nuclear Repulsion	2541.13422685	Eh
Zero point vibrational energy	0.23529669	Eh
Dispersion correction	-0.019509225	Eh


Total enthalpy	-2388.39877325	Eh
Final Gibbs free energy	-2388.47163595	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License