triflusulfuron_CONF657_gas

Title:	triflusulfuron_CONF657_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428659
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_CONF657_gas
S	2.108479	-2.386820	-0.862367
F	-3.998349	2.893394	4.364563
F	-4.622856	3.993544	2.618170
F	-2.696401	3.042138	2.646994
O	2.019727	-2.084186	-2.278032
O	2.246221	-3.749277	-0.420222
O	3.365851	0.606473	-2.942340
O	1.553970	0.808896	-1.645329
O	1.162582	-2.029381	1.965237
O	-4.513727	1.564781	1.098618
N	0.697280	-1.731919	-0.244065
N	-0.730995	-0.944555	1.413993
N	-2.477849	0.185464	-2.694003
N	-1.567239	-0.395028	-0.680463
N	-2.627231	0.295332	1.305203
N	-3.532326	0.914427	-0.779416
C	3.396824	-1.365442	-0.162490
C	4.232545	-1.813133	0.870133
C	3.570434	-0.103611	-0.741981
C	5.216703	-0.926728	1.310533
C	4.575017	0.733408	-0.286491
C	4.182525	-3.164252	1.524136
C	5.390262	0.323204	0.752799
C	2.687961	0.455079	-1.817840
C	0.444827	-1.613918	1.091002
C	-1.668162	-0.330153	0.630643
C	-2.534276	0.243780	-1.361409
C	-3.510004	0.900302	0.531196
C	-1.389709	-0.516293	-3.345894
C	-3.465016	0.825116	-3.533255
C	2.649490	1.117856	-4.058942
C	-4.596294	1.628500	2.501866
C	-3.965844	2.906634	3.026250
H	5.868861	-1.242823	2.114185
H	4.716482	1.705663	-0.738915
H	4.909516	-3.196145	2.333859
H	4.428518	-3.959842	0.824020
H	3.203487	-3.382754	1.939160
H	6.169461	0.977111	1.120794
H	-0.877813	-0.841532	2.407076
H	-1.538487	-0.453238	-4.421254
H	-1.363371	-1.571002	-3.070966
H	-0.423809	-0.073524	-3.104461
H	-3.949029	0.089194	-4.177970
H	-2.996596	1.580904	-4.166612
H	-4.220531	1.304407	-2.921018
H	2.225263	2.101042	-3.854656
H	3.371637	1.192258	-4.866960
H	1.849546	0.437303	-4.351347
H	-5.657701	1.634184	2.753871
H	-4.122566	0.772232	2.982433
H	0.069409	-1.248193	-0.895984

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	1.786861
S1	N11	1.674119
S1	O5	1.450369
S1	O6	1.439012
F2	C33	1.338773
F3	C33	1.334004
F4	C33	1.331797
O7	C31	1.421790
O7	C24	1.321724
O8	C24	1.200367
O9	C25	1.205018
O10	C32	1.407118
O10	C28	1.330774
N11	C25	1.363840
N11	H52	1.026261
N12	C25	1.391017
N12	C26	1.367263
N12	H40	1.009150
N13	C29	1.449646
N13	C30	1.444990
N13	C27	1.335062
N14	C27	1.344219
N14	C26	1.316584
N15	C26	1.328938
N15	C28	1.320744
N16	C27	1.335884
N16	C28	1.310878
C17	C18	1.401844
C17	C19	1.399345
C18	C22	1.501914
C18	C20	1.395791
C19	C24	1.499455
C19	C21	1.384651
C20	C23	1.379681
C20	H34	1.082166
C21	C23	1.383118
C21	H35	1.081656
C22	H36	1.088662
C22	H37	1.087951
C22	H38	1.085589
C23	H39	1.081742
C29	H42	1.090271
C29	H43	1.089632
C29	H41	1.087433
C30	H45	1.091684
C30	H44	1.091562
C30	H46	1.084139
C31	H49	1.090213
C31	H47	1.090117
C31	H48	1.086244
C32	C33	1.518576
C32	H50	1.090928
C32	H51	1.090210

Total SCF energy

	Value	Units
Total Energy	-2137.11811786	Eh
Nuclear Repulsion	3936.74382418	Eh
Electronic Energy	-6073.86194203	Eh
One Electron Energy	-10768.15252515	Eh
Two Electron Energy	4694.29058312	Eh
Potential Energy	-4266.74491018	Eh
Kinetic Energy	2129.62679232	Eh
Virial Ratio	2.00351767
Dispersion correction	-0.030583068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.48680	-21.50048	-0.01367
y	-13.06412	13.94746	0.88334
z	-28.03994	27.15414	-0.88581
μ [Debye]			3.17992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11811786	Eh
Final Single Point Energy	-2137.14870093
Nuclear Repulsion	3936.74382418	Eh
Dispersion correction	-0.030583068	Eh

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