triflusulfuron_CONF712_gas

Title:	triflusulfuron_CONF712_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428645
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_CONF712_gas
S	1.936311	-2.458238	-0.598178
F	-4.565955	4.291445	2.177474
F	-2.631435	3.364915	2.251352
F	-3.733948	3.695012	4.079720
O	1.691491	-2.385803	-2.026008
O	2.078062	-3.735198	0.049695
O	3.029410	0.126126	-3.292719
O	1.422659	0.580965	-1.803656
O	1.287568	-1.638557	2.235770
O	-4.612764	1.585803	1.351317
N	0.630575	-1.646795	0.053277
N	-0.676348	-0.671222	1.704568
N	-2.778754	-0.216122	-2.365078
N	-1.697509	-0.462684	-0.368497
N	-2.648827	0.446233	1.581900
N	-3.745184	0.707159	-0.487873
C	3.344432	-1.418988	-0.239044
C	4.288037	-1.754624	0.741148
C	3.515360	-0.296935	-1.058687
C	5.386558	-0.903111	0.874089
C	4.633539	0.505509	-0.905319
C	4.239767	-2.956174	1.641377
C	5.564810	0.205392	0.072901
C	2.511459	0.155483	-2.075899
C	0.489771	-1.357773	1.377809
C	-1.706142	-0.220981	0.926141
C	-2.749475	0.018552	-1.051328
C	-3.620801	0.888115	0.803916
C	-1.682926	-0.921797	-2.999720
C	-3.829737	0.299609	-3.212263
C	2.183063	0.536292	-4.358410
C	-4.509580	1.985089	2.696147
C	-3.849664	3.349377	2.792141
H	6.125143	-1.134606	1.630424
H	4.773564	1.366997	-1.544077
H	5.055424	-2.895533	2.359877
H	4.356950	-3.882549	1.082970
H	3.306922	-3.019963	2.192708
H	6.435325	0.834066	0.203750
H	-0.749466	-0.436237	2.683179
H	-1.517777	-1.901338	-2.552113
H	-0.751640	-0.358068	-2.941026
H	-1.933815	-1.071019	-4.047257
H	-4.300081	-0.513763	-3.767093
H	-3.427715	1.017890	-3.929807
H	-4.583637	0.794794	-2.610650
H	1.329494	-0.134753	-4.457326
H	1.820915	1.555377	-4.221406
H	2.789189	0.481812	-5.258145
H	-5.527717	2.059212	3.079903
H	-3.953251	1.269035	3.301735
H	-0.068309	-1.268058	-0.597054

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	1.786567
S1	N11	1.669665
S1	O5	1.450477
S1	O6	1.438909
F2	C33	1.333559
F3	C33	1.332958
F4	C33	1.338175
O7	C31	1.421350
O7	C24	1.322795
O8	C24	1.200265
O9	C25	1.204748
O10	C32	1.406643
O10	C28	1.330566
N11	C25	1.362991
N11	H52	1.027040
N12	C25	1.392105
N12	C26	1.367165
N12	H40	1.009081
N13	C29	1.449685
N13	C30	1.445083
N13	C27	1.334866
N14	C27	1.343309
N14	C26	1.317035
N15	C26	1.328100
N15	C28	1.321080
N16	C27	1.335327
N16	C28	1.310319
C17	C18	1.401363
C17	C19	1.400012
C18	C22	1.502153
C18	C20	1.396244
C19	C24	1.499073
C19	C21	1.384833
C20	C23	1.379295
C20	H34	1.082192
C21	C23	1.383564
C21	H35	1.081564
C22	H36	1.088676
C22	H37	1.087989
C22	H38	1.085465
C23	H39	1.081734
C29	H42	1.090197
C29	H41	1.089553
C29	H43	1.087449
C30	H45	1.091979
C30	H44	1.091162
C30	H46	1.084210
C31	H47	1.090260
C31	H48	1.090163
C31	H49	1.086223
C32	C33	1.518547
C32	H50	1.090581
C32	H51	1.090400

Total SCF energy

	Value	Units
Total Energy	-2137.11795388	Eh
Nuclear Repulsion	3935.05849417	Eh
Electronic Energy	-6072.17644806	Eh
One Electron Energy	-10764.79771023	Eh
Two Electron Energy	4692.62126217	Eh
Potential Energy	-4266.76606175	Eh
Kinetic Energy	2129.64810787	Eh
Virial Ratio	2.00350755
Dispersion correction	-0.030524741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.93383	-19.95245	-0.01861
y	-17.12985	17.90182	0.77197
z	-26.75729	25.77490	-0.98239
μ [Debye]			3.17610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11795388	Eh
Final Single Point Energy	-2137.14847863
Nuclear Repulsion	3935.05849417	Eh
Dispersion correction	-0.030524741	Eh

Report data

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