triflusulfuron_CONF785_gas

Title:	triflusulfuron_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428624
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_CONF785_gas
S	2.129501	-2.705595	-0.738175
F	-5.812729	3.452883	2.323835
F	-4.163028	4.729144	1.797067
F	-4.410121	4.075835	3.840602
O	2.015658	-2.407670	-2.153710
O	2.287099	-4.066958	-0.298508
O	3.254663	0.451318	-2.778846
O	1.501949	0.481572	-1.392181
O	1.312833	-2.116166	2.101353
O	-3.791453	2.160092	0.959874
N	0.723385	-2.063043	-0.097860
N	-0.520556	-0.943337	1.515313
N	-2.374147	-0.196051	-2.629110
N	-1.441832	-0.611218	-0.586386
N	-2.169569	0.606112	1.291254
N	-3.131050	1.020705	-0.824229
C	3.428738	-1.676749	-0.066116
C	4.301346	-2.135361	0.929739
C	3.588029	-0.412109	-0.645179
C	5.320794	-1.266616	1.322786
C	4.628386	0.406711	-0.237946
C	4.248639	-3.477919	1.600746
C	5.490492	-0.020921	0.755573
C	2.638816	0.185486	-1.639716
C	0.571933	-1.755079	1.222280
C	-1.403154	-0.300173	0.691309
C	-2.321436	0.085813	-1.324779
C	-2.998550	1.222309	0.464815
C	-1.476390	-1.184642	-3.192260
C	-3.256190	0.509916	-3.530341
C	2.476959	1.065195	-3.798919
C	-3.654801	2.487012	2.322609
C	-4.525583	3.700065	2.560910
H	6.002465	-1.593076	2.097296
H	4.760467	1.380067	-0.690564
H	3.274662	-3.678996	2.036371
H	4.989002	-3.507345	2.398334
H	4.473472	-4.285672	0.907541
H	6.298627	0.618810	1.084014
H	-0.577119	-0.677529	2.487138
H	-1.593152	-2.155652	-2.711780
H	-0.431635	-0.883233	-3.104863
H	-1.711900	-1.301093	-4.247334
H	-3.892590	-0.195699	-4.066590
H	-2.681898	1.080552	-4.263307
H	-3.885509	1.195532	-2.973837
H	3.153433	1.223202	-4.633842
H	1.659606	0.416178	-4.113632
H	2.064848	2.020877	-3.474148
H	-3.980034	1.669786	2.971820
H	-2.621469	2.729049	2.582518
H	0.072616	-1.619894	-0.758025

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	1.788352
S1	N11	1.673332
S1	O5	1.451020
S1	O6	1.439254
F2	C33	1.331934
F3	C33	1.331881
F4	C33	1.338711
O7	C31	1.422047
O7	C24	1.321950
O8	C24	1.200586
O9	C25	1.205025
O10	C32	1.408047
O10	C28	1.324090
N11	C25	1.364019
N11	H52	1.027472
N12	C25	1.392238
N12	C26	1.368072
N12	H40	1.009107
N13	C29	1.449282
N13	C30	1.445201
N13	C27	1.335479
N14	C27	1.343421
N14	C26	1.315580
N15	C26	1.329917
N15	C28	1.322842
N16	C27	1.334184
N16	C28	1.311425
C17	C18	1.401248
C17	C19	1.400001
C18	C22	1.501829
C18	C20	1.395879
C19	C24	1.499076
C19	C21	1.385153
C20	C23	1.379233
C20	H34	1.082182
C21	C23	1.383176
C21	H35	1.081541
C22	H37	1.088646
C22	H38	1.087910
C22	H36	1.085740
C23	H39	1.081763
C29	H42	1.090871
C29	H41	1.089658
C29	H43	1.087293
C30	H45	1.092097
C30	H44	1.091082
C30	H46	1.084347
C31	H49	1.090248
C31	H48	1.090107
C31	H47	1.086131
C32	C33	1.512133
C32	H50	1.093211
C32	H51	1.092662

Total SCF energy

	Value	Units
Total Energy	-2137.11784936	Eh
Nuclear Repulsion	3911.34830606	Eh
Electronic Energy	-6048.46615542	Eh
One Electron Energy	-10717.01316792	Eh
Two Electron Energy	4668.54701250	Eh
Potential Energy	-4266.76089384	Eh
Kinetic Energy	2129.64304447	Eh
Virial Ratio	2.00350989
Dispersion correction	-0.030538987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.86875	-27.15722	0.71154
y	-18.13330	19.05166	0.91836
z	-24.82391	24.00185	-0.82205
μ [Debye]			3.61744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11784936	Eh
Final Single Point Energy	-2137.14838835
Nuclear Repulsion	3911.34830606	Eh
Dispersion correction	-0.030538987	Eh

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