triflusulfuron_CONF772_gas

Title:	triflusulfuron_CONF772_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428630
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_CONF772_gas
S	2.241547	-1.978435	-1.238214
F	-6.614485	3.239468	1.404855
F	-4.478467	3.026769	1.643680
F	-5.797057	2.408999	3.221189
O	2.204771	-1.049541	-2.351814
O	2.247467	-3.398178	-1.476574
O	3.852479	1.449613	-1.867757
O	2.070559	1.287093	-0.523017
O	1.169634	-2.932231	1.433915
O	-4.747691	0.221053	1.718145
N	0.883229	-1.559150	-0.362446
N	-0.716683	-1.704269	1.313959
N	-2.127013	1.287421	-1.888946
N	-1.387497	-0.204369	-0.325289
N	-2.749912	-0.721505	1.529353
N	-3.508046	0.795659	-0.107418
C	3.614776	-1.512236	-0.199554
C	4.377544	-2.454978	0.502650
C	3.946962	-0.152964	-0.188138
C	5.456884	-1.965836	1.240111
C	5.039825	0.283072	0.541477
C	4.161860	-3.941427	0.503512
C	5.787067	-0.626627	1.267898
C	3.151286	0.911063	-0.884209
C	0.513578	-2.129286	0.820908
C	-1.645822	-0.839205	0.804908
C	-2.351393	0.618864	-0.755491
C	-3.628701	0.113269	1.006712
C	-0.875471	1.108456	-2.600086
C	-3.064383	2.253435	-2.413361
C	3.218606	2.475581	-2.619867
C	-5.771860	1.073012	1.268064
C	-5.651435	2.449423	1.896745
H	6.056837	-2.671216	1.800094
H	5.304066	1.331960	0.546017
H	3.148333	-4.213579	0.779792
H	4.843525	-4.400047	1.217694
H	4.365462	-4.374064	-0.474317
H	6.636121	-0.290119	1.847482
H	-0.977487	-2.134116	2.189526
H	-0.927483	1.672285	-3.528693
H	-0.698579	0.063889	-2.854185
H	-0.025195	1.468361	-2.020643
H	-3.419333	1.949307	-3.399917
H	-2.588661	3.231260	-2.505634
H	-3.916244	2.347731	-1.750018
H	2.323382	2.099718	-3.115717
H	2.949340	3.328700	-1.996512
H	3.941617	2.785193	-3.369022
H	-5.779331	1.172489	0.182203
H	-6.713497	0.625706	1.588933
H	0.293948	-0.806914	-0.737978

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	1.783792
S1	N11	1.669670
S1	O5	1.450621
S1	O6	1.439625
F2	C33	1.339251
F3	C33	1.331625
F4	C33	1.333039
O7	C31	1.421293
O7	C24	1.322526
O8	C24	1.199929
O9	C25	1.204536
O10	C32	1.406175
O10	C28	1.330373
N11	C25	1.364560
N11	H52	1.026711
N12	C25	1.391862
N12	C26	1.367760
N12	H40	1.009656
N13	C29	1.450554
N13	C30	1.444596
N13	C27	1.334929
N14	C27	1.338612
N14	C26	1.321777
N15	C26	1.325778
N15	C28	1.319951
N16	C27	1.337573
N16	C28	1.312059
C17	C18	1.401309
C17	C19	1.399321
C18	C22	1.502016
C18	C20	1.395738
C19	C24	1.499923
C19	C21	1.384491
C20	C23	1.379592
C20	H34	1.082167
C21	C23	1.383333
C21	H35	1.081670
C22	H37	1.088603
C22	H38	1.088475
C22	H36	1.085189
C23	H39	1.081688
C29	H43	1.090071
C29	H42	1.089485
C29	H41	1.087621
C30	H44	1.091685
C30	H45	1.091315
C30	H46	1.083782
C31	H48	1.090361
C31	H47	1.090214
C31	H49	1.086203
C32	C33	1.517975
C32	H51	1.090743
C32	H50	1.090434

Total SCF energy

	Value	Units
Total Energy	-2137.11787141	Eh
Nuclear Repulsion	3903.77846046	Eh
Electronic Energy	-6040.89633187	Eh
One Electron Energy	-10702.08601348	Eh
Two Electron Energy	4661.18968161	Eh
Potential Energy	-4266.75863172	Eh
Kinetic Energy	2129.64076031	Eh
Virial Ratio	2.00351097
Dispersion correction	-0.030661849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51091	-31.44504	0.06587
y	-4.33889	5.84891	1.51002
z	-21.04312	20.15115	-0.89197
μ [Debye]			4.46091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11787141	Eh
Final Single Point Energy	-2137.14853326
Nuclear Repulsion	3903.77846046	Eh
Dispersion correction	-0.030661849	Eh

Report data

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