flazasulfuron_CONF139_gas

Title:	flazasulfuron_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428982
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_CONF139_gas
S	-1.443340	1.133854	-0.613079
F	-4.145597	1.713646	0.346913
F	-5.268764	0.522205	1.732407
F	-3.465458	1.489520	2.381250
O	-1.216423	2.092008	0.446956
O	-2.240194	1.424636	-1.770448
O	-0.380367	-0.584474	-2.934423
O	5.965956	-1.623388	-0.819954
O	3.384843	1.227768	1.783506
N	0.077203	0.661661	-1.059352
N	-1.392185	-1.445163	-0.077739
N	1.696627	-0.660508	-2.064995
N	3.827535	-1.141397	-1.444444
N	2.520140	0.305649	-0.116450
C	-2.098012	-0.368377	0.176237
C	-3.240664	-0.371182	0.979210
C	-3.626615	-1.594964	1.509269
C	-4.029757	0.858281	1.353245
C	-2.891269	-2.733138	1.229390
C	0.374418	-0.218340	-2.079566
C	-1.772829	-2.607195	0.427379
C	2.715764	-0.482930	-1.162451
C	4.829950	-0.988217	-0.593405
C	3.535867	0.450592	0.728056
C	4.750975	-0.187347	0.541068
C	6.060599	-2.450611	-1.968903
C	2.144306	1.894831	1.974552
H	0.820488	0.820935	-0.367585
H	-4.501177	-1.665453	2.140387
H	-3.179964	-3.694334	1.629884
H	-1.157216	-3.463379	0.180240
H	1.921741	-1.275498	-2.832417
H	5.576947	-0.069887	1.225216
H	5.337395	-3.266048	-1.940457
H	5.910502	-1.885436	-2.888827
H	7.067608	-2.858765	-1.954024
H	2.264452	2.483484	2.879481
H	1.320329	1.193893	2.112928
H	1.904584	2.560638	1.145089

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	1.818877
S1	N10	1.653535
S1	O5	1.446798
S1	O6	1.434933
F2	C18	1.325810
F3	C18	1.338600
F4	C18	1.331800
O7	C20	1.197721
O8	C26	1.418922
O8	C23	1.321089
O9	C27	1.421409
O9	C24	1.319388
N10	C20	1.379701
N10	H28	1.027805
N11	C21	1.323009
N11	C15	1.312312
N12	C20	1.394260
N12	C22	1.372866
N12	H32	1.008873
N13	C23	1.323846
N13	C22	1.322548
N14	C24	1.328872
N14	C22	1.324479
C15	C16	1.396577
C16	C18	1.508028
C16	C17	1.388367
C17	C19	1.383657
C17	H29	1.080804
C19	C21	1.382024
C19	H30	1.080573
C21	H31	1.083101
C23	C25	1.390920
C24	C25	1.385070
C25	H33	1.078928
C26	H34	1.090308
C26	H35	1.090051
C26	H36	1.086682
C27	H38	1.090596
C27	H39	1.090309
C27	H37	1.086206

Total SCF energy

	Value	Units
Total Energy	-1850.41166527	Eh
Nuclear Repulsion	2880.26994194	Eh
Electronic Energy	-4730.68160721	Eh
One Electron Energy	-8271.28305939	Eh
Two Electron Energy	3540.60145217	Eh
Potential Energy	-3694.61087612	Eh
Kinetic Energy	1844.19921085	Eh
Virial Ratio	2.00336865
Dispersion correction	-0.020357351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.02218	-32.53716	1.48502
y	-13.86856	11.58925	-2.27931
z	-2.61507	3.94713	1.33207
μ [Debye]			7.69915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41166527	Eh
Final Single Point Energy	-1850.43202262
Nuclear Repulsion	2880.26994194	Eh
Dispersion correction	-0.020357351	Eh

Report data

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