triflusulfuron_CONF863_gas

Title:	triflusulfuron_CONF863_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428603
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_CONF863_gas
S	1.943767	-2.685564	0.490862
F	-5.467742	4.600047	-0.659667
F	-3.722279	4.967205	-1.876688
F	-3.543532	3.821905	-0.068931
O	2.057913	-3.976422	-0.136403
O	1.405367	-2.579074	1.833772
O	1.644763	0.298987	1.590898
O	2.815336	-0.093638	3.453495
O	2.098002	-1.493378	-2.324192
O	-3.494863	2.223305	-2.435953
N	0.900030	-1.725547	-0.399152
N	0.131967	-0.402228	-2.141684
N	-2.999486	-0.472598	1.235019
N	-1.407192	-0.448876	-0.405073
N	-1.711350	0.913660	-2.305595
N	-3.325194	0.904027	-0.585506
C	3.519435	-1.846005	0.455300
C	4.571375	-2.304446	-0.351697
C	3.706058	-0.798838	1.367531
C	5.798366	-1.653074	-0.218358
C	4.954243	-0.208576	1.487309
C	4.513870	-3.445775	-1.326556
C	5.997223	-0.628440	0.682889
C	2.665385	-0.209559	2.272018
C	1.126304	-1.253028	-1.654400
C	-1.037675	0.028446	-1.584127
C	-2.576899	0.005242	0.060037
C	-2.828925	1.316147	-1.729964
C	-2.291980	-1.573065	1.863037
C	-4.261670	-0.055380	1.805847
C	0.636101	0.942009	2.357895
C	-4.661540	2.798586	-1.899811
C	-4.332994	4.058824	-1.117948
H	6.622048	-1.980645	-0.839133
H	5.104042	0.581443	2.210054
H	4.420117	-4.403172	-0.817619
H	5.436756	-3.466125	-1.903974
H	3.685548	-3.357436	-2.022157
H	6.968968	-0.160718	0.766794
H	0.335316	-0.011724	-3.050500
H	-1.257563	-1.322616	2.093738
H	-2.290131	-2.466845	1.237181
H	-2.791476	-1.815800	2.797464
H	-4.539918	0.923560	1.430238
H	-4.164344	0.005516	2.888772
H	-5.064891	-0.758298	1.571263
H	-0.122540	1.259557	1.648026
H	0.196505	0.263148	3.088970
H	1.028606	1.812398	2.884280
H	-5.289824	3.069980	-2.749051
H	-5.210562	2.106161	-1.260279
H	0.047211	-1.413097	0.077235

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	1.785736
S1	N11	1.674259
S1	O6	1.450732
S1	O5	1.439724
F2	C33	1.338132
F3	C33	1.331847
F4	C33	1.334098
O7	C31	1.420972
O7	C24	1.328237
O8	C24	1.196583
O9	C25	1.204403
O10	C32	1.406958
O10	C28	1.328469
N11	C25	1.360192
N11	H52	1.025607
N12	C25	1.396428
N12	C26	1.365435
N12	H40	1.009847
N13	C29	1.451206
N13	C30	1.446729
N13	C27	1.336972
N14	C27	1.338195
N14	C26	1.324593
N15	C26	1.325880
N15	C28	1.319970
N16	C27	1.335846
N16	C28	1.313739
C17	C18	1.402851
C17	C19	1.401268
C18	C22	1.502095
C18	C20	1.395554
C19	C24	1.499449
C19	C21	1.385901
C20	C23	1.379009
C20	H34	1.082181
C21	C23	1.382456
C21	H35	1.081171
C22	H37	1.088827
C22	H36	1.088309
C22	H38	1.085257
C23	H39	1.081708
C29	H42	1.091120
C29	H41	1.089021
C29	H43	1.087001
C30	H46	1.092835
C30	H45	1.088994
C30	H44	1.084817
C31	H49	1.090284
C31	H48	1.090214
C31	H47	1.086410
C32	C33	1.519030
C32	H51	1.090816
C32	H50	1.090690

Total SCF energy

	Value	Units
Total Energy	-2137.11350687	Eh
Nuclear Repulsion	3952.81683828	Eh
Electronic Energy	-6089.93034514	Eh
One Electron Energy	-10799.22031911	Eh
Two Electron Energy	4709.28997397	Eh
Potential Energy	-4266.75565523	Eh
Kinetic Energy	2129.64214836	Eh
Virial Ratio	2.00350827
Dispersion correction	-0.032186533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82784	-16.37034	-1.54250
y	-22.61496	23.36021	0.74525
z	12.65521	-12.68825	-0.03304
μ [Debye]			4.35516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11350687	Eh
Final Single Point Energy	-2137.1456934
Nuclear Repulsion	3952.81683828	Eh
Dispersion correction	-0.032186533	Eh

Report data

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