flazasulfuron_CONF136_gas

Title:	flazasulfuron_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/225161
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF136_gas
S	-1.450797	1.110362	-0.581210
F	-3.473855	1.422082	2.412236
F	-4.157280	1.671396	0.382140
F	-5.276344	0.460433	1.753610
O	-1.226001	2.054888	0.491427
O	-2.248821	1.414728	-1.734424
O	-0.384856	-0.577909	-2.922011
O	6.011747	-1.504184	-0.905339
O	3.398670	1.241503	1.778093
N	0.070974	0.649376	-1.034292
N	-1.393958	-1.475469	-0.080245
N	1.702563	-0.628597	-2.075895
N	3.853593	-1.065210	-1.493000
N	2.529928	0.327880	-0.124183
C	-2.102617	-0.403896	0.186875
C	-3.247837	-0.419909	0.986030
C	-3.634327	-1.651969	1.495903
C	-4.038523	0.803287	1.377029
C	-2.896279	-2.784756	1.201748
C	0.372687	-0.209873	-2.070278
C	-1.774842	-2.645285	0.406260
C	2.730132	-0.438872	-1.185471
C	4.863655	-0.901201	-0.653006
C	3.553162	0.483485	0.709313
C	4.780844	-0.121290	0.495646
C	6.112893	-2.304039	-2.072913
C	2.146435	1.878657	1.994326
H	0.817493	0.811479	-0.346666
H	-4.510964	-1.733038	2.122740
H	-3.185320	-3.752307	1.586263
H	-1.156432	-3.496743	0.150236
H	1.931067	-1.227961	-2.854563
H	5.613205	0.005750	1.170362
H	5.405583	-3.133823	-2.057810
H	5.944952	-1.721115	-2.978896
H	7.127770	-2.692688	-2.074581
H	1.339283	1.157927	2.131609
H	1.882157	2.551977	1.178242
H	2.265305	2.455543	2.907008

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	1.818736
S1	N10	1.653354
S1	O5	1.446794
S1	O6	1.435055
F2	C18	1.331695
F3	C18	1.325715
F4	C18	1.338493
O7	C20	1.197819
O8	C26	1.418883
O8	C23	1.321127
O9	C27	1.421554
O9	C24	1.319375
N10	C20	1.379350
N10	H28	1.027812
N11	C21	1.322962
N11	C15	1.312181
N12	C20	1.394249
N12	C22	1.372861
N12	H32	1.008848
N13	C23	1.323901
N13	C22	1.322512
N14	C24	1.328885
N14	C22	1.324508
C15	C16	1.396579
C16	C18	1.508069
C16	C17	1.388278
C17	C19	1.383636
C17	H29	1.080736
C19	C21	1.381982
C19	H30	1.080533
C21	H31	1.083033
C23	C25	1.390870
C24	C25	1.385139
C25	H33	1.078984
C26	H34	1.090439
C26	H35	1.090326
C26	H36	1.086750
C27	H37	1.090776
C27	H38	1.090503
C27	H39	1.086239

Total SCF energy

	Value	Units
Total Energy	-1850.41173790	Eh
Nuclear Repulsion	2878.19858629	Eh
Electronic Energy	-4728.61032419	Eh
One Electron Energy	-8267.15752344	Eh
Two Electron Energy	3538.54719926	Eh
Potential Energy	-3694.61105971	Eh
Kinetic Energy	1844.19932182	Eh
Virial Ratio	2.00336863
Dispersion correction	-0.020312536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.18685	-32.68582	1.50103
y	-13.38451	11.12091	-2.26360
z	-3.04303	4.32120	1.27817
μ [Debye]			7.62992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.4117379	Eh
Nuclear Repulsion	2878.19858629	Eh
Dispersion correction	-0.020312536	Eh

Report data

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