SULFENTRAZONE_3

Title:	SULFENTRAZONE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285533
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_3
Cl	-1.488835	2.879599	0.705663
Cl	3.796060	2.593126	-0.146903
S	3.655389	-1.928652	-0.257465
F	-4.591404	-1.028506	-1.978915
F	-5.474358	0.141874	-0.378908
O	-2.306106	0.525480	-1.744213
O	2.477315	-2.635256	-0.644852
O	4.906276	-2.145190	-0.892612
N	-1.424107	-0.084614	0.291709
N	-3.418989	-0.772202	-0.068630
N	-1.796717	-0.778806	1.413791
N	3.364254	-0.308493	-0.464031
C	-0.157591	0.572886	0.191257
C	-2.393896	-0.067801	-0.597808
C	-2.997061	-1.189109	1.194322
C	2.209068	0.403373	-0.178047
C	0.957249	-0.195917	-0.076366
C	-0.084965	1.947247	0.359132
C	2.276350	1.796756	-0.015199
C	1.151131	2.556629	0.244375
C	-4.736471	-0.934869	-0.643049
C	-3.828202	-1.981837	2.127646
C	3.853105	-2.119030	1.483808
H	0.858701	-1.261118	-0.226568
H	4.202342	0.227831	-0.631961
H	1.242327	3.626361	0.367170
H	-5.216204	-1.831745	-0.253664
H	-3.258822	-2.139176	3.039508
H	-4.080307	-2.954432	1.703191
H	-4.749155	-1.453715	2.376852
H	4.713693	-1.540286	1.808935
H	2.944693	-1.795774	1.988120
H	4.021444	-3.179430	1.662456
H	-3.065226	0.361487	-2.317435

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	1.720528
Cl2	C19	1.720776
S3	C23	1.762773
S3	N12	1.659019
S3	O7	1.427311
S3	O8	1.419514
F4	C21	1.346978
F5	C21	1.331774
O6	C14	1.293806
O6	H34	0.965267
N9	C13	1.430545
N9	N11	1.371061
N9	C14	1.316060
N10	C21	1.446436
N10	C15	1.395307
N10	C14	1.351675
N11	C15	1.287378
N12	C16	1.386721
N12	H25	1.009077
C13	C18	1.386479
C13	C17	1.380416
C15	C22	1.479968
C16	C19	1.404479
C16	C17	1.391596
C17	H24	1.080243
C18	C20	1.382913
C19	C20	1.382354
C20	H26	1.080612
C21	H27	1.089106
C22	H29	1.090715
C22	H30	1.090491
C22	H28	1.086481
C23	H33	1.088440
C23	H32	1.088135
C23	H31	1.086860

Total SCF energy

	Value	Units
Total Energy	-2388.65926977	Eh
Nuclear Repulsion	2542.92334518	Eh
Electronic Energy	-4931.58261495	Eh
One Electron Energy	-8319.69572070	Eh
Two Electron Energy	3388.11310575	Eh
Potential Energy	-4771.15570448	Eh
Kinetic Energy	2382.49643472	Eh
Virial Ratio	2.00258671
Dispersion correction	-0.018350634	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.00694	-8.13191	-4.12497
y	-18.00564	17.33519	-0.67045
z	10.48711	-9.34253	1.14458
μ [Debye]			11.01362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.65926977	Eh
Final Single Point Energy	-2388.67766524
Nuclear Repulsion	2542.92334518	Eh
Zero point vibrational energy	0.23691272	Eh
Dispersion correction	-0.018350634	Eh


Total enthalpy	-2388.41761536	Eh
Final Gibbs free energy	-2388.49057591	Eh

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