triflusulfuron_CONF864_gas

Title:	triflusulfuron_CONF864_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428602
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_CONF864_gas
S	1.971204	-2.667883	0.471389
F	-5.515412	4.550364	-0.649145
F	-3.750525	4.945460	-1.830080
F	-3.597337	3.773806	-0.038041
O	2.086150	-3.944105	-0.184750
O	1.425852	-2.589908	1.813498
O	1.672950	0.288783	1.648431
O	2.832129	-0.165134	3.504884
O	2.125781	-1.436877	-2.327501
O	-3.505798	2.214905	-2.439713
N	0.933520	-1.686054	-0.401055
N	0.151247	-0.362864	-2.134293
N	-2.987090	-0.436342	1.253160
N	-1.386953	-0.422040	-0.393386
N	-1.705630	0.927944	-2.302341
N	-3.323996	0.899293	-0.589107
C	3.547881	-1.830068	0.462471
C	4.601625	-2.268475	-0.353194
C	3.731930	-0.806334	1.401541
C	5.827560	-1.619157	-0.201913
C	4.979433	-0.218412	1.538196
C	4.547989	-3.387836	-1.353409
C	6.023840	-0.616883	0.724708
C	2.688608	-0.242519	2.319493
C	1.153971	-1.207057	-1.654487
C	-1.022779	0.054301	-1.575126
C	-2.562833	0.020520	0.068202
C	-2.829858	1.316631	-1.732228
C	-2.301810	-1.530083	1.913190
C	-4.284581	-0.056289	1.769372
C	0.653572	0.898634	2.428180
C	-4.680405	2.774152	-1.904223
C	-4.370009	4.022530	-1.096364
H	6.652699	-1.930708	-0.828878
H	5.127603	0.553155	2.281015
H	5.470958	-3.392663	-1.930315
H	3.720243	-3.287754	-2.047327
H	4.457407	-4.356183	-0.865645
H	6.994950	-0.150380	0.821504
H	0.346316	0.030604	-3.043631
H	-2.635155	-1.574793	2.947272
H	-1.224346	-1.392140	1.922403
H	-2.517382	-2.492394	1.443646
H	-5.063220	-0.765162	1.476092
H	-4.562261	0.928827	1.410064
H	-4.240638	-0.028349	2.856830
H	-0.094813	1.247226	1.721810
H	0.202985	0.188049	3.121607
H	1.037789	1.745000	2.997856
H	-5.301012	3.057170	-2.755097
H	-5.232009	2.067078	-1.283369
H	0.077060	-1.384850	0.074972

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	1.785476
S1	N11	1.673898
S1	O6	1.450774
S1	O5	1.439609
F2	C33	1.338119
F3	C33	1.331878
F4	C33	1.333767
O7	C31	1.420936
O7	C24	1.328220
O8	C24	1.196553
O9	C25	1.204234
O10	C32	1.406843
O10	C28	1.328279
N11	C25	1.359827
N11	H52	1.025109
N12	C25	1.395826
N12	C26	1.365662
N12	H40	1.009834
N13	C29	1.449661
N13	C30	1.447204
N13	C27	1.338971
N14	C27	1.338513
N14	C26	1.325154
N15	C26	1.326039
N15	C28	1.319089
N16	C27	1.335540
N16	C28	1.313419
C17	C18	1.402814
C17	C19	1.401341
C18	C22	1.502091
C18	C20	1.395499
C19	C24	1.499681
C19	C21	1.385854
C20	C23	1.379023
C20	H34	1.082129
C21	C23	1.382508
C21	H35	1.081226
C22	H36	1.088446
C22	H38	1.088033
C22	H37	1.084759
C23	H39	1.081688
C29	H43	1.092239
C29	H41	1.087402
C29	H42	1.086297
C30	H44	1.093066
C30	H46	1.088704
C30	H45	1.084741
C31	H48	1.090321
C31	H49	1.090178
C31	H47	1.086534
C32	C33	1.519023
C32	H51	1.090725
C32	H50	1.090522

Total SCF energy

	Value	Units
Total Energy	-2137.11334461	Eh
Nuclear Repulsion	3949.85849968	Eh
Electronic Energy	-6086.97184429	Eh
One Electron Energy	-10793.28194232	Eh
Two Electron Energy	4706.31009804	Eh
Potential Energy	-4266.76285913	Eh
Kinetic Energy	2129.64951452	Eh
Virial Ratio	2.00350472
Dispersion correction	-0.032094891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92108	-16.46341	-1.54233
y	-22.38097	23.14772	0.76675
z	12.65039	-12.68361	-0.03322
μ [Debye]			4.37882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11334461	Eh
Final Single Point Energy	-2137.1454395
Nuclear Repulsion	3949.85849968	Eh
Dispersion correction	-0.032094891	Eh

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