triflusulfuron_CONF699_gas

Title:	triflusulfuron_CONF699_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428648
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_CONF699_gas
S	3.124611	-0.177179	-1.007626
F	-7.191308	-0.255750	-1.424805
F	-5.789306	1.346035	-1.708758
F	-7.458971	1.605764	-0.362720
O	3.253577	1.196746	-0.560577
O	3.592696	-0.560775	-2.312954
O	3.818568	1.366620	2.461799
O	1.797106	0.546063	1.961439
O	1.512196	-2.687207	-1.381844
O	-4.735544	-0.663269	-0.051833
N	1.480775	-0.463606	-0.893815
N	-0.477645	-1.717652	-0.969853
N	-1.545005	2.625088	0.130131
N	-0.964203	0.484185	-0.417927
N	-2.635309	-1.177286	-0.537167
N	-3.206810	1.027522	0.064718
C	3.847894	-1.225603	0.244437
C	4.548415	-2.397747	-0.073710
C	3.753267	-0.771816	1.564749
C	5.112247	-3.101227	0.991955
C	4.346459	-1.493050	2.587179
C	4.774579	-2.948023	-1.452999
C	5.016344	-2.668260	2.298158
C	2.993667	0.453339	1.977602
C	0.905951	-1.682805	-1.106877
C	-1.382888	-0.751583	-0.628302
C	-1.917465	1.358963	-0.074433
C	-3.484071	-0.231323	-0.182148
C	-0.141416	2.984179	0.057520
C	-2.488448	3.642118	0.532923
C	3.242620	2.596975	2.878607
C	-5.737163	0.224783	0.378011
C	-6.545125	0.729817	-0.801783
H	5.650778	-4.014390	0.774810
H	4.282854	-1.139140	3.607236
H	5.281858	-3.908116	-1.375321
H	5.400816	-2.288754	-2.050601
H	3.845624	-3.098484	-1.994138
H	5.474684	-3.240616	3.093346
H	-0.877712	-2.633668	-1.112747
H	-0.052103	4.053428	0.232561
H	0.279692	2.767460	-0.923953
H	0.450282	2.459979	0.808015
H	-3.503078	3.309328	0.345724
H	-2.313166	4.552351	-0.040074
H	-2.389405	3.879384	1.594948
H	2.504531	2.453831	3.668115
H	4.065434	3.199108	3.253189
H	2.773397	3.110296	2.039063
H	-6.399186	-0.337053	1.039492
H	-5.327333	1.074733	0.924986
H	0.882758	0.302393	-0.566387

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	1.786055
S1	N11	1.672480
S1	O5	1.450571
S1	O6	1.438795
F2	C33	1.333061
F3	C33	1.331762
F4	C33	1.339841
O7	C31	1.420992
O7	C24	1.322494
O8	C24	1.200257
O9	C25	1.204974
O10	C32	1.405931
O10	C28	1.330317
N11	C25	1.364648
N11	H52	1.025470
N12	C25	1.390801
N12	C26	1.367264
N12	H40	1.009731
N13	C29	1.450614
N13	C30	1.444533
N13	C27	1.335532
N14	C27	1.338631
N14	C26	1.321619
N15	C26	1.325929
N15	C28	1.319576
N16	C27	1.338517
N16	C28	1.312443
C17	C18	1.402094
C17	C19	1.399322
C18	C22	1.502129
C18	C20	1.395863
C19	C24	1.499481
C19	C21	1.384709
C20	C23	1.379429
C20	H34	1.082143
C21	C23	1.383256
C21	H35	1.081579
C22	H36	1.088643
C22	H37	1.088088
C22	H38	1.085554
C23	H39	1.081661
C29	H43	1.090016
C29	H42	1.089765
C29	H41	1.087157
C30	H46	1.092704
C30	H45	1.089758
C30	H44	1.084097
C31	H47	1.090224
C31	H49	1.090185
C31	H48	1.086231
C32	C33	1.516501
C32	H50	1.091555
C32	H51	1.090668

Total SCF energy

	Value	Units
Total Energy	-2137.11829097	Eh
Nuclear Repulsion	3893.48641061	Eh
Electronic Energy	-6030.60470158	Eh
One Electron Energy	-10681.44770998	Eh
Two Electron Energy	4650.84300840	Eh
Potential Energy	-4266.74313479	Eh
Kinetic Energy	2129.62484382	Eh
Virial Ratio	2.00351867
Dispersion correction	-0.030515077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.37361	-38.28226	0.09136
y	7.63629	-6.52794	1.10836
z	16.05224	-13.67649	2.37575
μ [Debye]			6.66755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11829097	Eh
Final Single Point Energy	-2137.14880605
Nuclear Repulsion	3893.48641061	Eh
Dispersion correction	-0.030515077	Eh

Report data

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