flazasulfuron_CONF116_gas

Title:	flazasulfuron_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428998
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF116_gas
S	-1.334642	1.125742	0.136795
F	-4.484722	0.690784	1.787976
F	-4.257185	1.629335	-0.147566
F	-5.782210	0.155512	0.169060
O	-1.856409	1.737028	1.328190
O	-1.272189	1.821741	-1.128899
O	-0.155215	-0.617850	2.265650
O	3.464340	1.318720	-2.497074
O	6.334592	-0.991818	0.329969
N	0.224463	0.625027	0.392386
N	-1.408931	-1.392035	-0.578595
N	1.936926	-0.560092	1.420648
N	2.679265	0.399995	-0.561816
N	4.132078	-0.776248	0.878115
C	-2.202812	-0.442408	-0.141977
C	-3.574767	-0.608491	0.047517
C	-4.085737	-1.874990	-0.204915
C	-4.520509	0.485676	0.478243
C	-3.246734	-2.886238	-0.636334
C	0.593095	-0.207158	1.419138
C	-1.909110	-2.590978	-0.823868
C	2.951488	-0.291150	0.533480
C	3.689560	0.632672	-1.392806
C	5.128999	-0.536359	0.040012
C	4.974177	0.178733	-1.142655
C	2.151403	1.801768	-2.749191
C	6.513297	-1.712624	1.538974
H	0.901366	0.775933	-0.361983
H	-5.138940	-2.075849	-0.071151
H	-3.627893	-3.878014	-0.832918
H	-1.212742	-3.339677	-1.181177
H	2.205956	-1.129891	2.208502
H	5.795967	0.368994	-1.815443
H	2.210119	2.328552	-3.697388
H	1.426658	0.991152	-2.835148
H	1.815761	2.494939	-1.976872
H	6.266097	-1.107297	2.411453
H	7.566679	-1.977949	1.568502
H	5.908857	-2.619744	1.562860

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.813981
S1	N10	1.657363
S1	O6	1.445786
S1	O5	1.437127
F2	C18	1.326179
F3	C18	1.330012
F4	C18	1.340333
O7	C20	1.202172
O8	C26	1.421514
O8	C23	1.319391
O9	C27	1.418869
O9	C24	1.320974
N10	C20	1.372094
N10	H28	1.024716
N11	C21	1.322045
N11	C15	1.312507
N12	C20	1.389405
N12	C22	1.374312
N12	H32	1.008842
N13	C23	1.328676
N13	C22	1.323427
N14	C24	1.324317
N14	C22	1.322076
C15	C16	1.394902
C16	C18	1.509024
C16	C17	1.388824
C17	C19	1.382993
C17	H29	1.080497
C19	C21	1.382601
C19	H30	1.080531
C21	H31	1.083120
C23	C25	1.385235
C24	C25	1.390693
C25	H33	1.078973
C26	H35	1.090753
C26	H36	1.090696
C26	H34	1.086290
C27	H39	1.090314
C27	H37	1.090297
C27	H38	1.086684

Total SCF energy

	Value	Units
Total Energy	-1850.41498689	Eh
Nuclear Repulsion	2863.36639000	Eh
Electronic Energy	-4713.78137690	Eh
One Electron Energy	-8237.71280138	Eh
Two Electron Energy	3523.93142449	Eh
Potential Energy	-3694.61867996	Eh
Kinetic Energy	1844.20369307	Eh
Virial Ratio	2.00336801
Dispersion correction	-0.020078994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39924	-35.04544	1.35380
y	-11.00690	8.76782	-2.23908
z	-6.87632	5.91658	-0.95974
μ [Debye]			7.08398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41498689	Eh
Final Single Point Energy	-1850.43506589
Nuclear Repulsion	2863.36639	Eh
Dispersion correction	-0.020078994	Eh

Report data

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