triflusulfuron_CONF790_gas

Title:	triflusulfuron_CONF790_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428621
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_CONF790_gas
S	2.849551	-1.102920	-1.413417
F	-7.464871	-0.066362	0.401838
F	-7.670805	2.020687	0.908711
F	-6.760622	0.652626	2.306559
O	3.097754	0.261206	-1.841129
O	2.974858	-2.188688	-2.350014
O	4.397254	1.954007	0.405102
O	2.316100	1.265284	0.853661
O	1.116595	-3.154120	-0.010187
O	-4.706842	0.157254	0.551109
N	1.284231	-1.036395	-0.835620
N	-0.697989	-1.820714	0.090262
N	-1.278756	2.510226	-1.349092
N	-0.948389	0.364893	-0.643589
N	-2.730103	-0.836284	0.329965
N	-3.055612	1.386462	-0.395900
C	3.855219	-1.409559	0.030394
C	4.436134	-2.659549	0.283958
C	4.115366	-0.307241	0.852481
C	5.256969	-2.754562	1.409144
C	4.955777	-0.443602	1.944469
C	4.278373	-3.894873	-0.555114
C	5.517294	-1.675671	2.228096
C	3.480903	1.038807	0.673837
C	0.628355	-2.079051	-0.248796
C	-1.478269	-0.712119	-0.088305
C	-1.774785	1.406710	-0.784970
C	-3.451078	0.253911	0.141113
C	0.115723	2.552508	-1.746651
C	-2.069780	3.704496	-1.532197
C	3.936242	3.284646	0.214535
C	-5.527706	1.290984	0.397497
C	-6.867197	0.954405	1.014072
H	5.709739	-3.711478	1.633429
H	5.166112	0.408844	2.576042
H	3.236371	-4.157797	-0.708691
H	4.769346	-4.729086	-0.056988
H	4.736392	-3.776407	-1.535029
H	6.166955	-1.790651	3.085340
H	-1.167731	-2.600164	0.527788
H	0.353598	1.780007	-2.477732
H	0.782309	2.432467	-0.892784
H	0.310603	3.519141	-2.205177
H	-1.666499	4.529445	-0.941272
H	-3.093450	3.526186	-1.223353
H	-2.069394	4.002176	-2.581988
H	3.428417	3.668734	1.099571
H	4.821681	3.881169	0.014501
H	3.260204	3.345334	-0.638572
H	-5.110606	2.165601	0.902915
H	-5.668186	1.549760	-0.655412
H	0.793479	-0.137184	-0.899443

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	1.786053
S1	N11	1.669881
S1	O5	1.450993
S1	O6	1.439378
F2	C33	1.331920
F3	C33	1.339345
F4	C33	1.331522
O7	C31	1.421073
O7	C24	1.322690
O8	C24	1.200164
O9	C25	1.204610
O10	C32	1.408104
O10	C28	1.324531
N11	C25	1.364429
N11	H52	1.026397
N12	C25	1.393157
N12	C26	1.367372
N12	H40	1.009767
N13	C29	1.450659
N13	C30	1.444135
N13	C27	1.334925
N14	C27	1.337274
N14	C26	1.322523
N15	C26	1.325690
N15	C28	1.320604
N16	C27	1.338769
N16	C28	1.314324
C17	C18	1.401511
C17	C19	1.399503
C18	C22	1.501651
C18	C20	1.396009
C19	C24	1.498767
C19	C21	1.384674
C20	C23	1.379296
C20	H34	1.082124
C21	C23	1.383380
C21	H35	1.081568
C22	H37	1.088621
C22	H38	1.088140
C22	H36	1.085580
C23	H39	1.081733
C29	H42	1.089879
C29	H41	1.089872
C29	H43	1.087476
C30	H44	1.091956
C30	H46	1.091180
C30	H45	1.084011
C31	H47	1.090275
C31	H49	1.090184
C31	H48	1.086212
C32	C33	1.512510
C32	H51	1.093306
C32	H50	1.092874

Total SCF energy

	Value	Units
Total Energy	-2137.11914348	Eh
Nuclear Repulsion	3853.33414281	Eh
Electronic Energy	-5990.45328629	Eh
One Electron Energy	-10600.89126907	Eh
Two Electron Energy	4610.43798279	Eh
Potential Energy	-4266.75049679	Eh
Kinetic Energy	2129.63135331	Eh
Virial Ratio	2.00351600
Dispersion correction	-0.029987745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.25044	-43.34452	0.90592
y	10.90361	-8.63518	2.26842
z	-7.77527	8.18652	0.41125
μ [Debye]			6.29605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11914348	Eh
Final Single Point Energy	-2137.14913122
Nuclear Repulsion	3853.33414281	Eh
Dispersion correction	-0.029987745	Eh

Report data

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