triflusulfuron_CONF811_gas

Title:	triflusulfuron_CONF811_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428613
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_CONF811_gas
S	2.835964	-0.357366	-1.191917
F	-4.432473	2.582038	-1.479436
F	-2.981444	4.139801	-1.744764
F	-4.641479	4.439107	-0.394425
O	2.864353	1.061948	-0.902667
O	3.303761	-0.852376	-2.459664
O	3.341192	1.635616	2.030346
O	1.446133	0.480695	1.741687
O	1.451020	-3.015049	-1.152296
O	-1.991799	2.072859	-0.088320
N	1.219522	-0.756887	-0.992677
N	-0.589081	-2.197358	-0.684708
N	-4.870141	-1.397731	0.683530
N	-2.720235	-1.821765	-0.011772
N	-1.275902	0.000600	-0.411886
N	-3.467864	0.388295	0.339339
C	3.668467	-1.192075	0.151565
C	4.476507	-2.318962	-0.050362
C	3.548809	-0.598537	1.412967
C	5.137822	-2.826886	1.069087
C	4.237502	-1.127419	2.491714
C	4.713460	-3.011467	-1.361700
C	5.027773	-2.249496	2.317508
C	2.642537	0.560277	1.708110
C	0.765599	-2.040744	-0.966708
C	-1.559217	-1.294301	-0.356423
C	-3.661099	-0.940122	0.330184
C	-2.281179	0.777963	-0.046906
C	-5.162399	-2.808404	0.774770
C	-5.948926	-0.512176	1.052538
C	2.597146	2.818577	2.294008
C	-2.953401	3.009877	0.331065
C	-3.756544	3.538420	-0.843899
H	5.763831	-3.700578	0.942601
H	4.153952	-0.665206	3.466134
H	5.311299	-3.905066	-1.189933
H	5.255814	-2.377809	-2.060370
H	3.786148	-3.309768	-1.840739
H	5.564469	-2.669903	3.157528
H	-0.878638	-3.162718	-0.636000
H	-5.973744	-3.072513	0.093350
H	-5.475517	-3.064770	1.789415
H	-4.287245	-3.394406	0.519408
H	-5.729268	0.505968	0.752483
H	-6.122730	-0.532289	2.131550
H	-6.866306	-0.831947	0.556219
H	1.941530	2.700044	3.157180
H	3.331570	3.592500	2.498226
H	1.998760	3.102595	1.428505
H	-3.632967	2.597375	1.077742
H	-2.402309	3.840329	0.774196
H	0.575013	0.001115	-0.742998

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	1.787385
S1	N11	1.676961
S1	O5	1.448766
S1	O6	1.439115
F2	C33	1.332462
F3	C33	1.331915
F4	C33	1.340289
O7	C31	1.422153
O7	C24	1.322236
O8	C24	1.199518
O9	C25	1.205618
O10	C32	1.406615
O10	C28	1.327483
N11	C25	1.361987
N11	H52	1.025816
N12	C25	1.392555
N12	C26	1.365447
N12	H40	1.009027
N13	C30	1.443659
N13	C29	1.443516
N13	C27	1.340165
N14	C27	1.333962
N14	C26	1.320971
N15	C26	1.326692
N15	C28	1.322152
N16	C27	1.342429
N16	C28	1.307382
C17	C18	1.401277
C17	C19	1.399193
C18	C22	1.501771
C18	C20	1.395883
C19	C24	1.500429
C19	C21	1.384814
C20	C23	1.379871
C20	H34	1.082231
C21	C23	1.383450
C21	H35	1.081719
C22	H36	1.088777
C22	H37	1.088030
C22	H38	1.085527
C23	H39	1.081859
C29	H42	1.092369
C29	H41	1.091956
C29	H43	1.083745
C30	H45	1.093105
C30	H46	1.090950
C30	H44	1.083928
C31	H47	1.090389
C31	H49	1.089875
C31	H48	1.086297
C32	C33	1.518202
C32	H51	1.090742
C32	H50	1.090639

Total SCF energy

	Value	Units
Total Energy	-2137.11655353	Eh
Nuclear Repulsion	3913.03726243	Eh
Electronic Energy	-6050.15381597	Eh
One Electron Energy	-10721.18269607	Eh
Two Electron Energy	4671.02888011	Eh
Potential Energy	-4266.74755472	Eh
Kinetic Energy	2129.63100119	Eh
Virial Ratio	2.00351495
Dispersion correction	-0.028724962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75235	-9.43961	-1.68726
y	-23.94130	23.42411	-0.51719
z	18.12534	-15.61415	2.51118
μ [Debye]			7.80145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11655353	Eh
Final Single Point Energy	-2137.1452785
Nuclear Repulsion	3913.03726243	Eh
Dispersion correction	-0.028724962	Eh

Report data

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