triflusulfuron_CONF714_gas

Title:	triflusulfuron_CONF714_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428643
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_CONF714_gas
S	1.912810	-2.475105	-0.613702
F	-4.530955	4.305928	2.217579
F	-2.596444	3.378200	2.284790
F	-3.687250	3.720266	4.118036
O	1.650464	-2.398555	-2.038167
O	2.062112	-3.753943	0.028324
O	2.976895	0.121811	-3.315264
O	1.387346	0.565803	-1.804919
O	1.304508	-1.649152	2.229182
O	-4.592334	1.599871	1.406871
N	0.615682	-1.664777	0.056346
N	-0.661691	-0.673971	1.720983
N	-2.810992	-0.225804	-2.323939
N	-1.708786	-0.470438	-0.339173
N	-2.629467	0.454534	1.618127
N	-3.750799	0.710379	-0.439103
C	3.325982	-1.437341	-0.268965
C	4.279506	-1.774874	0.700776
C	3.488851	-0.314772	-1.089381
C	5.379819	-0.924110	0.823218
C	4.609813	0.486047	-0.947738
C	4.239516	-2.977696	1.599665
C	5.550841	0.184531	0.020618
C	2.473146	0.142592	-2.092295
C	0.496196	-1.368251	1.381091
C	-1.699217	-0.221732	0.954091
C	-2.765642	0.014164	-1.011717
C	-3.609486	0.896483	0.850204
C	-1.727070	-0.942327	-2.967037
C	-3.867288	0.293890	-3.162003
C	2.120246	0.546746	-4.366780
C	-4.472583	2.002777	2.749357
C	-3.811399	3.367080	2.833231
H	6.125778	-1.156574	1.571954
H	4.744010	1.347742	-1.587438
H	3.312100	-3.041709	2.160042
H	5.062101	-2.918614	2.310308
H	4.350630	-3.903237	1.038715
H	6.423170	0.812423	0.142679
H	-0.720440	-0.433887	2.699308
H	-1.560796	-1.918685	-2.513116
H	-0.792339	-0.382809	-2.925465
H	-1.992573	-1.099598	-4.009785
H	-4.607484	0.803095	-2.555091
H	-4.354193	-0.518902	-3.703268
H	-3.466303	1.000873	-3.891168
H	1.765196	1.566202	-4.215157
H	2.715340	0.498720	-5.274236
H	1.261865	-0.118364	-4.462742
H	-5.485849	2.077753	3.145650
H	-3.908423	1.288612	3.349918
H	-0.091489	-1.284219	-0.584394

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	1.786856
S1	N11	1.669771
S1	O5	1.450443
S1	O6	1.438720
F2	C33	1.333501
F3	C33	1.333052
F4	C33	1.338237
O7	C31	1.421303
O7	C24	1.322818
O8	C24	1.200273
O9	C25	1.204795
O10	C32	1.406749
O10	C28	1.330648
N11	C25	1.362774
N11	H52	1.027357
N12	C25	1.392212
N12	C26	1.367152
N12	H40	1.009065
N13	C29	1.449782
N13	C30	1.445059
N13	C27	1.334754
N14	C27	1.343168
N14	C26	1.316996
N15	C26	1.328023
N15	C28	1.321159
N16	C27	1.335341
N16	C28	1.310312
C17	C18	1.401262
C17	C19	1.399918
C18	C22	1.502126
C18	C20	1.396238
C19	C24	1.498891
C19	C21	1.384893
C20	C23	1.379311
C20	H34	1.082174
C21	C23	1.383531
C21	H35	1.081547
C22	H37	1.088646
C22	H38	1.087951
C22	H36	1.085459
C23	H39	1.081714
C29	H42	1.090188
C29	H41	1.089480
C29	H43	1.087451
C30	H46	1.091923
C30	H45	1.091181
C30	H44	1.084215
C31	H49	1.090137
C31	H47	1.090110
C31	H48	1.086241
C32	C33	1.518394
C32	H50	1.090586
C32	H51	1.090404

Total SCF energy

	Value	Units
Total Energy	-2137.11797448	Eh
Nuclear Repulsion	3935.96523805	Eh
Electronic Energy	-6073.08321253	Eh
One Electron Energy	-10766.61207007	Eh
Two Electron Energy	4693.52885753	Eh
Potential Energy	-4266.76862287	Eh
Kinetic Energy	2129.65064839	Eh
Virial Ratio	2.00350636
Dispersion correction	-0.030546170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55608	-19.58473	-0.02865
y	-17.23828	18.01633	0.77805
z	-26.89406	25.91743	-0.97663
μ [Debye]			3.17468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11797448	Eh
Final Single Point Energy	-2137.14852065
Nuclear Repulsion	3935.96523805	Eh
Dispersion correction	-0.030546170	Eh

Report data

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