flazasulfuron_CONF141_gas

Title:	flazasulfuron_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428980
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_CONF141_gas
S	-1.189741	-1.274045	-0.846080
F	-2.766096	-2.884133	2.005353
F	-4.799402	-2.264561	1.702004
F	-3.570551	-2.740572	0.009870
O	-2.015771	-1.453169	-2.005807
O	-0.634154	-2.380777	-0.097617
O	-0.819950	1.197842	-2.635761
O	3.742511	-0.741521	1.250452
O	5.283766	3.253262	-0.547501
N	0.121503	-0.335188	-1.207194
N	-1.677811	1.005290	0.381830
N	1.263039	1.575401	-1.864669
N	2.493058	0.383817	-0.292168
N	3.269972	2.413934	-1.209170
C	-2.089573	-0.240359	0.349527
C	-3.116722	-0.730352	1.159378
C	-3.718531	0.177738	2.019826
C	-3.559070	-2.171308	1.207028
C	-3.295361	1.494963	2.042461
C	0.089570	0.827695	-1.949811
C	-2.262343	1.863491	1.201724
C	2.383908	1.440228	-1.083332
C	3.593958	0.294072	0.446544
C	4.362203	2.310154	-0.467815
C	4.594153	1.251248	0.403617
C	2.722264	-1.730516	1.293108
C	5.064325	4.341544	-1.430780
H	0.951719	-0.472487	-0.616687
H	-4.518464	-0.137279	2.674821
H	-3.756339	2.215814	2.702422
H	-1.887186	2.879323	1.181480
H	1.250258	2.406919	-2.435821
H	5.489346	1.179005	1.001670
H	3.063688	-2.473317	2.008241
H	1.769741	-1.321807	1.632352
H	2.574957	-2.209013	0.324468
H	4.972348	4.011057	-2.465478
H	5.937549	4.980672	-1.330610
H	4.169392	4.904772	-1.165126

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	1.818703
S1	N10	1.652639
S1	O6	1.446973
S1	O5	1.435053
F2	C18	1.332010
F3	C18	1.338701
F4	C18	1.325662
O7	C20	1.197816
O8	C26	1.421561
O8	C23	1.319390
O9	C27	1.418694
O9	C24	1.321015
N10	C20	1.380144
N10	H28	1.028012
N11	C21	1.323032
N11	C15	1.312339
N12	C20	1.394038
N12	C22	1.372992
N12	H32	1.008861
N13	C23	1.328808
N13	C22	1.324333
N14	C24	1.324140
N14	C22	1.322516
C15	C16	1.396777
C16	C18	1.508077
C16	C17	1.388226
C17	C19	1.383715
C17	H29	1.080808
C19	C21	1.381947
C19	H30	1.080590
C21	H31	1.083082
C23	C25	1.385070
C24	C25	1.390855
C25	H33	1.079007
C26	H35	1.090610
C26	H36	1.090377
C26	H34	1.086158
C27	H39	1.090277
C27	H37	1.090083
C27	H38	1.086756

Total SCF energy

	Value	Units
Total Energy	-1850.41160123	Eh
Nuclear Repulsion	2881.22422844	Eh
Electronic Energy	-4731.63582968	Eh
One Electron Energy	-8273.19140209	Eh
Two Electron Energy	3541.55557242	Eh
Potential Energy	-3694.61093430	Eh
Kinetic Energy	1844.19933307	Eh
Virial Ratio	2.00336854
Dispersion correction	-0.020386104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.38562	-28.33511	1.05051
y	22.27238	-20.10206	2.17032
z	0.08391	1.76169	1.84560
μ [Debye]			7.71808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41160123	Eh
Final Single Point Energy	-1850.43198734
Nuclear Repulsion	2881.22422844	Eh
Dispersion correction	-0.020386104	Eh

Report data

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