SULFENTRAZONE_4

Title:	SULFENTRAZONE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285532
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_4
Cl	-0.866908	3.492336	0.547891
Cl	4.258537	2.014751	0.150927
S	3.018844	-2.145343	-0.050613
F	-4.661081	-2.239025	-0.495658
F	-4.998766	-1.123537	1.334005
O	-1.149843	-1.433505	0.857032
O	2.052945	-2.876123	-1.020632
O	4.291706	-2.749444	0.042180
N	-1.434785	0.576216	-0.306495
N	-3.190854	-0.600197	0.067264
N	-2.484747	1.257779	-0.882514
N	3.182111	-0.650992	-0.597963
C	-0.108156	1.028416	-0.309609
C	-1.826413	-0.597262	0.286302
C	-3.527248	0.543333	-0.649596
C	2.199748	0.370621	-0.442096
C	0.863129	0.093330	-0.630347
C	0.277213	2.306826	0.091792
C	2.587956	1.649653	-0.054331
C	1.628710	2.617644	0.172981
C	-4.044257	-1.640549	0.540738
C	-4.899864	0.881363	-1.090239
C	2.041227	-2.181107	1.392424
H	0.541730	-0.874463	-0.984355
H	4.152947	-0.354489	-0.623711
H	1.929695	3.610940	0.474645
H	-3.447415	-2.366841	1.091857
H	-4.862705	1.812812	-1.648016
H	-5.560858	0.999481	-0.232333
H	-5.306999	0.094343	-1.724014
H	2.557765	-1.567182	2.129141
H	1.028464	-1.817479	1.191973
H	2.021293	-3.225646	1.702451
H	2.464002	-3.079907	-1.875210

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	1.709524
Cl2	C19	1.722286
S3	C23	1.743379
S3	N12	1.599792
S3	O7	1.551753
S3	O8	1.411994
F4	C21	1.346389
F5	C21	1.344493
O6	C14	1.217695
O7	H34	0.969948
N9	C13	1.401584
N9	N11	1.377950
N9	C14	1.371799
N10	C21	1.426466
N10	C15	1.390939
N10	C14	1.381914
N11	C15	1.285104
N12	C16	1.425842
N12	H25	1.015431
C13	C18	1.394261
C13	C17	1.385876
C15	C22	1.480711
C16	C19	1.391758
C16	C17	1.377998
C17	H24	1.079464
C18	C20	1.389152
C19	C20	1.381604
C20	H26	1.080847
C21	H27	1.089703
C22	H29	1.089435
C22	H30	1.089417
C22	H28	1.086321
C23	H32	1.094575
C23	H33	1.089760
C23	H31	1.089251

Total SCF energy

	Value	Units
Total Energy	-2388.64284533	Eh
Nuclear Repulsion	2568.65744571	Eh
Electronic Energy	-4957.30029104	Eh
One Electron Energy	-8371.49689735	Eh
Two Electron Energy	3414.19660631	Eh
Potential Energy	-4771.12721695	Eh
Kinetic Energy	2382.48437162	Eh
Virial Ratio	2.00258490
Dispersion correction	-0.019889673	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.17074	2.26187	2.43262
y	-10.84370	9.07428	-1.76942
z	-2.25483	1.79451	-0.46032
μ [Debye]			7.73491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.64284533	Eh
Final Single Point Energy	-2388.66272391
Nuclear Repulsion	2568.65744571	Eh
Zero point vibrational energy	0.23561713	Eh
Dispersion correction	-0.019889673	Eh


Total enthalpy	-2388.40403163	Eh
Final Gibbs free energy	-2388.47616049	Eh

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