triflusulfuron_CONF788_gas

Title:	triflusulfuron_CONF788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428622
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_CONF788_gas
S	3.247377	-0.260977	-1.163215
F	-7.069202	-0.679831	0.930363
F	-7.211639	-0.284951	-1.181853
F	-7.826730	1.218810	0.236854
O	3.452400	1.134456	-0.823595
O	3.704325	-0.770099	-2.429295
O	4.009086	1.497446	2.192937
O	1.942378	0.778176	1.722658
O	1.490485	-2.694113	-1.354756
O	-4.629101	-0.168251	-0.243415
N	1.588634	-0.440813	-1.046979
N	-0.436964	-1.586188	-0.996050
N	-1.225357	2.885753	-0.238595
N	-0.787758	0.677470	-0.623522
N	-2.558964	-0.882366	-0.616800
N	-2.993777	1.402911	-0.218461
C	3.890743	-1.251633	0.177722
C	4.511994	-2.489977	-0.036647
C	3.807592	-0.694005	1.458580
C	5.005903	-3.149122	1.090631
C	4.331865	-1.375048	2.544384
C	4.722514	-3.157830	-1.365390
C	4.919353	-2.613483	2.358776
C	3.129774	0.607644	1.764229
C	0.944527	-1.639320	-1.153376
C	-1.282546	-0.543985	-0.734443
C	-1.682143	1.636934	-0.359245
C	-3.347574	0.145414	-0.361379
C	0.193957	3.152744	-0.375119
C	-2.092985	3.998861	0.068727
C	3.512801	2.791033	2.510094
C	-5.538913	0.874290	0.014563
C	-6.922306	0.260298	-0.001752
H	5.480359	-4.112090	0.953982
H	4.276605	-0.941269	3.533712
H	5.396633	-2.586858	-2.000557
H	3.793058	-3.293173	-1.909696
H	5.167730	-4.138218	-1.204709
H	5.320401	-3.155623	3.204608
H	-0.889205	-2.486484	-1.064357
H	0.572952	2.842149	-1.348827
H	0.775086	2.648080	0.396476
H	0.350162	4.224807	-0.280858
H	-2.035361	4.755318	-0.715990
H	-1.802710	4.461511	1.013891
H	-3.119863	3.661405	0.150023
H	3.093500	3.273187	1.626577
H	2.753956	2.755220	3.292082
H	4.369219	3.361327	2.858498
H	-5.357856	1.338773	0.987740
H	-5.485527	1.658649	-0.744894
H	1.037298	0.379143	-0.771883

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	1.787017
S1	N11	1.672507
S1	O5	1.450727
S1	O6	1.439085
F2	C33	1.332013
F3	C33	1.331784
F4	C33	1.339276
O7	C31	1.421357
O7	C24	1.322395
O8	C24	1.200299
O9	C25	1.204663
O10	C32	1.407552
O10	C28	1.324618
N11	C25	1.364776
N11	H52	1.025659
N12	C25	1.391435
N12	C26	1.367346
N12	H40	1.009812
N13	C29	1.450646
N13	C30	1.444380
N13	C27	1.335200
N14	C27	1.338035
N14	C26	1.322524
N15	C26	1.325739
N15	C28	1.320408
N16	C27	1.339765
N16	C28	1.314114
C17	C18	1.401928
C17	C19	1.399450
C18	C22	1.501967
C18	C20	1.396128
C19	C24	1.499049
C19	C21	1.384793
C20	C23	1.379345
C20	H34	1.082169
C21	C23	1.383226
C21	H35	1.081660
C22	H38	1.088667
C22	H36	1.088064
C22	H37	1.085576
C23	H39	1.081752
C29	H41	1.090052
C29	H42	1.089842
C29	H43	1.087476
C30	H45	1.091622
C30	H44	1.091480
C30	H46	1.083958
C31	H47	1.090361
C31	H48	1.090245
C31	H49	1.086311
C32	C33	1.513614
C32	H50	1.093435
C32	H51	1.093089

Total SCF energy

	Value	Units
Total Energy	-2137.11920790	Eh
Nuclear Repulsion	3860.11007895	Eh
Electronic Energy	-5997.22928684	Eh
One Electron Energy	-10614.47082069	Eh
Two Electron Energy	4617.24153385	Eh
Potential Energy	-4266.73417172	Eh
Kinetic Energy	2129.61496383	Eh
Virial Ratio	2.00352376
Dispersion correction	-0.030055781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.88327	-42.39711	0.48616
y	13.67221	-11.90448	1.76773
z	7.66773	-5.96759	1.70014
μ [Debye]			6.35536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.1192079	Eh
Final Single Point Energy	-2137.14926368
Nuclear Repulsion	3860.11007895	Eh
Dispersion correction	-0.030055781	Eh

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