triflusulfuron_CONF700_gas

Title:	triflusulfuron_CONF700_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428647
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_CONF700_gas
S	3.131525	-0.190858	-1.053511
F	-7.132087	-0.206384	-1.340990
F	-5.683220	1.356561	-1.592647
F	-7.367345	1.654906	-0.270451
O	3.263477	1.189755	-0.628370
O	3.609363	-0.597794	-2.348247
O	3.779251	1.394609	2.413531
O	1.765335	0.574864	1.884579
O	1.521668	-2.706584	-1.366422
O	-4.702763	-0.683942	0.077626
N	1.485604	-0.468972	-0.948893
N	-0.464775	-1.737361	-0.937471
N	-1.535509	2.628530	0.069385
N	-0.951662	0.476104	-0.433060
N	-2.612088	-1.201042	-0.450819
N	-3.181266	1.015452	0.108524
C	3.836653	-1.223154	0.222862
C	4.536629	-2.402141	-0.069528
C	3.723587	-0.752741	1.535880
C	5.080572	-3.094959	1.013371
C	4.297328	-1.463908	2.576396
C	4.781293	-2.970773	-1.438124
C	4.965854	-2.645744	2.312589
C	2.961194	0.478750	1.923080
C	0.914638	-1.698019	-1.109109
C	-1.366239	-0.768717	-0.592637
C	-1.900744	1.353135	-0.083549
C	-3.456733	-0.250961	-0.097485
C	-0.139299	3.000270	-0.058713
C	-2.484852	3.655831	0.431302
C	3.197145	2.627374	2.814715
C	-5.696328	0.221625	0.490119
C	-6.470058	0.757401	-0.700472
H	5.617566	-4.013568	0.816162
H	4.218666	-1.097498	3.591002
H	5.284760	-3.931073	-1.340533
H	5.418084	-2.321033	-2.035071
H	3.859815	-3.125871	-1.990572
H	5.407866	-3.210880	3.122107
H	-0.861785	-2.659668	-1.043441
H	0.244089	2.795842	-1.058634
H	0.485431	2.474984	0.663118
H	-0.051478	4.068475	0.124034
H	-3.498278	3.301748	0.278309
H	-2.328997	4.535475	-0.193097
H	-2.372552	3.951685	1.477093
H	2.740384	3.136358	1.965718
H	2.447079	2.488229	3.593668
H	4.014156	3.231499	3.198626
H	-6.383734	-0.335342	1.128403
H	-5.283180	1.055851	1.058066
H	0.888733	0.301984	-0.630370

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	1.786608
S1	N11	1.672528
S1	O5	1.450603
S1	O6	1.438842
F2	C33	1.333202
F3	C33	1.331947
F4	C33	1.339984
O7	C31	1.421093
O7	C24	1.322330
O8	C24	1.200333
O9	C25	1.204948
O10	C32	1.406191
O10	C28	1.330687
N11	C25	1.364635
N11	H52	1.025712
N12	C25	1.390607
N12	C26	1.367413
N12	H40	1.009701
N13	C29	1.450518
N13	C30	1.444847
N13	C27	1.335447
N14	C27	1.338693
N14	C26	1.321710
N15	C26	1.326332
N15	C28	1.319441
N16	C27	1.338155
N16	C28	1.312297
C17	C18	1.401952
C17	C19	1.399317
C18	C22	1.502084
C18	C20	1.395902
C19	C24	1.499245
C19	C21	1.384778
C20	C23	1.379464
C20	H34	1.082172
C21	C23	1.383206
C21	H35	1.081605
C22	H36	1.088659
C22	H37	1.088122
C22	H38	1.085530
C23	H39	1.081699
C29	H41	1.090238
C29	H42	1.089611
C29	H43	1.087277
C30	H46	1.092621
C30	H45	1.089926
C30	H44	1.084350
C31	H48	1.090288
C31	H47	1.090179
C31	H49	1.086214
C32	C33	1.517637
C32	H50	1.090938
C32	H51	1.090499

Total SCF energy

	Value	Units
Total Energy	-2137.11807708	Eh
Nuclear Repulsion	3904.06120843	Eh
Electronic Energy	-6041.17928551	Eh
One Electron Energy	-10702.63291878	Eh
Two Electron Energy	4661.45363327	Eh
Potential Energy	-4266.74254875	Eh
Kinetic Energy	2129.62447167	Eh
Virial Ratio	2.00351874
Dispersion correction	-0.030718378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.79865	-37.75329	0.04535
y	7.61939	-6.48915	1.13024
z	15.15261	-12.79943	2.35318
μ [Debye]			6.63647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11807708	Eh
Final Single Point Energy	-2137.14879546
Nuclear Repulsion	3904.06120843	Eh
Dispersion correction	-0.030718378	Eh

Report data

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