triflusulfuron_CONF875_gas

Title:	triflusulfuron_CONF875_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF875_gas
S	2.054263	-2.523621	-0.098611
F	-6.522127	3.719120	-1.171913
F	-5.286380	2.180669	-2.051229
F	-5.179654	4.195489	-2.791515
O	2.189229	-3.413239	-1.222883
O	1.381413	-2.971830	1.106266
O	1.741280	-0.303388	2.162981
O	2.682724	-1.547081	3.763046
O	2.553910	-0.233668	-2.063184
O	-2.970525	3.469951	-1.156169
N	1.144318	-1.194575	-0.552411
N	0.594683	0.791857	-1.611284
N	-2.951179	-0.593478	0.978044
N	-1.149743	0.078681	-0.254014
N	-1.223173	2.134707	-1.406649
N	-3.039791	1.470411	-0.056771
C	3.653783	-1.884076	0.369848
C	4.772010	-2.041312	-0.462497
C	3.777547	-1.360133	1.663872
C	6.003841	-1.635532	0.053102
C	5.028346	-1.000508	2.139944
C	4.777090	-2.625879	-1.846845
C	6.140347	-1.129102	1.328635
C	2.663491	-1.131628	2.640984
C	1.516212	-0.244567	-1.451634
C	-0.638438	0.996850	-1.060846
C	-2.377766	0.339512	0.211081
C	-2.409462	2.304553	-0.852542
C	-2.285969	-1.864462	1.193803
C	-4.306205	-0.462153	1.465154
C	0.661149	0.002403	3.033381
C	-4.247533	3.783332	-0.655887
C	-5.313909	3.462022	-1.687293
H	6.880291	-1.739673	-0.573055
H	5.126692	-0.621288	3.147597
H	4.583287	-3.696452	-1.831781
H	5.758400	-2.472757	-2.292824
H	4.038565	-2.164290	-2.494294
H	7.116155	-0.842559	1.697066
H	0.900277	1.520042	-2.240642
H	-2.882687	-2.451619	1.887339
H	-1.295360	-1.743620	1.628378
H	-2.181506	-2.432960	0.268134
H	-4.336224	-0.636399	2.541290
H	-4.964028	-1.186977	0.980959
H	-4.683600	0.533016	1.260868
H	1.000457	0.544785	3.916309
H	-0.016168	0.629406	2.459829
H	0.142024	-0.899632	3.358590
H	-4.470028	3.253578	0.270815
H	-4.256139	4.856695	-0.461750
H	0.241172	-1.076329	-0.081679

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	C17	1.785199
S1	N11	1.673409
S1	O6	1.450981
S1	O5	1.440008
F2	C33	1.338472
F3	C33	1.332319
F4	C33	1.332406
O7	C31	1.420488
O7	C24	1.328511
O8	C24	1.196660
O9	C25	1.204545
O10	C32	1.406854
O10	C28	1.328583
N11	C25	1.359935
N11	H52	1.025302
N12	C25	1.396022
N12	C26	1.365867
N12	H40	1.009818
N13	C29	1.450675
N13	C30	1.445897
N13	C27	1.336976
N14	C27	1.338800
N14	C26	1.324932
N15	C26	1.325222
N15	C28	1.320289
N16	C27	1.337518
N16	C28	1.313910
C17	C18	1.402837
C17	C19	1.401546
C18	C22	1.502719
C18	C20	1.395675
C19	C24	1.499361
C19	C21	1.385811
C20	C23	1.379163
C20	H34	1.082166
C21	C23	1.382500
C21	H35	1.081131
C22	H37	1.088721
C22	H36	1.088078
C22	H38	1.085207
C23	H39	1.081688
C29	H43	1.091314
C29	H42	1.088469
C29	H41	1.087114
C30	H45	1.092037
C30	H44	1.090565
C30	H46	1.083753
C31	H49	1.090376
C31	H47	1.090353
C31	H48	1.086671
C32	C33	1.517958
C32	H51	1.090812
C32	H50	1.090376

Total SCF energy

	Value	Units
Total Energy	-2137.11343592	Eh
Nuclear Repulsion	3920.53232341	Eh
Electronic Energy	-6057.64575933	Eh
One Electron Energy	-10734.59410379	Eh
Two Electron Energy	4676.94834446	Eh
Potential Energy	-4266.74620124	Eh
Kinetic Energy	2129.63276532	Eh
Virial Ratio	2.00351266
Dispersion correction	-0.031803331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.42821	-23.33002	-0.90181
y	-19.42948	20.62127	1.19179
z	19.13196	-17.97937	1.15259
μ [Debye]			4.79726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11343592	Eh
Final Single Point Energy	-2137.14523925
Nuclear Repulsion	3920.53232341	Eh
Dispersion correction	-0.031803331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License