triflusulfuron_CONF724_gas

Title:	triflusulfuron_CONF724_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428639
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_CONF724_gas
S	2.646716	-1.349213	-1.491498
F	-4.808193	2.485249	1.681639
F	-6.105368	1.209892	2.823778
F	-6.941272	2.554911	1.355028
O	2.795185	-0.061283	-2.140832
O	2.772490	-2.561634	-2.256417
O	4.123417	2.019729	-0.250460
O	2.103012	1.326265	0.415571
O	1.144788	-3.241221	0.312776
O	-4.843664	-0.273203	0.823462
N	1.118921	-1.265533	-0.821662
N	-0.732786	-1.998146	0.374869
N	-1.722574	2.032069	-1.618434
N	-1.187529	0.032769	-0.653790
N	-2.804963	-1.114218	0.623792
N	-3.353714	0.929217	-0.415476
C	3.746462	-1.378587	-0.084446
C	4.408680	-2.545086	0.321998
C	3.975744	-0.153677	0.552586
C	5.276291	-2.428828	1.409510
C	4.863703	-0.082704	1.613041
C	4.292888	-3.897439	-0.321633
C	5.503218	-1.228707	2.050388
C	3.266565	1.120995	0.205218
C	0.574458	-2.238570	-0.035316
C	-1.597589	-0.977005	0.093940
C	-2.100806	0.984463	-0.882578
C	-3.622539	-0.123821	0.319311
C	-0.371160	2.096857	-2.142053
C	-2.597322	3.153704	-1.870038
C	3.594205	3.291951	-0.599165
C	-5.839715	0.676180	0.537765
C	-5.911101	1.740119	1.617201
H	5.792192	-3.316807	1.750682
H	5.049905	0.864421	2.101205
H	4.865573	-4.618344	0.259349
H	4.689941	-3.895958	-1.334566
H	3.264671	-4.241933	-0.371653
H	6.188387	-1.181510	2.886165
H	-1.118267	-2.724831	0.960314
H	-0.285460	2.990648	-2.755530
H	-0.137897	1.236824	-2.769259
H	0.369457	2.149350	-1.343907
H	-2.128701	4.079334	-1.531908
H	-3.531836	3.027672	-1.335297
H	-2.812062	3.247002	-2.936403
H	3.114067	3.778254	0.250384
H	4.441234	3.886872	-0.928548
H	2.874538	3.205980	-1.413628
H	-5.694168	1.153971	-0.432164
H	-6.786483	0.134288	0.525857
H	0.576966	-0.407250	-0.971791

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	1.786085
S1	N11	1.670281
S1	O5	1.449980
S1	O6	1.439057
F2	C33	1.332583
F3	C33	1.332182
F4	C33	1.339355
O7	C31	1.421341
O7	C24	1.322710
O8	C24	1.200100
O9	C25	1.204887
O10	C32	1.405371
O10	C28	1.329522
N11	C25	1.364398
N11	H52	1.026111
N12	C25	1.391022
N12	C26	1.367309
N12	H40	1.009660
N13	C29	1.450756
N13	C30	1.444491
N13	C27	1.334924
N14	C27	1.338708
N14	C26	1.321701
N15	C26	1.325640
N15	C28	1.319858
N16	C27	1.338288
N16	C28	1.311895
C17	C18	1.401588
C17	C19	1.399566
C18	C22	1.502174
C18	C20	1.396047
C19	C24	1.499463
C19	C21	1.384945
C20	C23	1.379315
C20	H34	1.082155
C21	C23	1.383320
C21	H35	1.081675
C22	H36	1.088675
C22	H37	1.087974
C22	H38	1.085545
C23	H39	1.081761
C29	H43	1.090095
C29	H42	1.089704
C29	H41	1.087456
C30	H46	1.091766
C30	H44	1.091205
C30	H45	1.084043
C31	H47	1.090301
C31	H49	1.090258
C31	H48	1.086224
C32	C33	1.517315
C32	H50	1.090977
C32	H51	1.090944

Total SCF energy

	Value	Units
Total Energy	-2137.11789859	Eh
Nuclear Repulsion	3904.32861642	Eh
Electronic Energy	-6041.44651501	Eh
One Electron Energy	-10703.23825754	Eh
Two Electron Energy	4661.79174253	Eh
Potential Energy	-4266.75695316	Eh
Kinetic Energy	2129.63905457	Eh
Virial Ratio	2.00351179
Dispersion correction	-0.030614938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.66072	-34.55032	0.11041
y	3.08095	-1.34633	1.73462
z	-14.34298	14.23646	-0.10653
μ [Debye]			4.42626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11789859	Eh
Final Single Point Energy	-2137.14851353
Nuclear Repulsion	3904.32861642	Eh
Dispersion correction	-0.030614938	Eh

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