triflusulfuron_CONF635_gas

Title:	triflusulfuron_CONF635_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428673
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_CONF635_gas
S	2.120861	-0.080610	-1.255085
F	-1.200575	2.082904	-1.895065
F	-0.189021	3.723702	-0.918591
F	-2.278184	3.881273	-1.425445
O	2.009270	1.339887	-0.990855
O	2.458927	-0.552285	-2.571432
O	2.959430	2.067325	1.827722
O	1.114447	0.802223	1.788566
O	1.070856	-2.895145	-1.020358
O	-2.914429	1.833901	0.406305
N	0.619387	-0.673142	-0.813988
N	-1.009847	-2.284019	-0.421007
N	-5.432233	-1.902046	0.621620
N	-3.204069	-2.109555	0.101840
N	-1.881139	-0.164021	-0.016736
N	-4.168236	0.012188	0.496665
C	3.228932	-0.770923	-0.037331
C	4.107685	-1.820364	-0.335647
C	3.229613	-0.155804	1.219725
C	4.953444	-2.242425	0.691365
C	4.101911	-0.594316	2.201445
C	4.243189	-2.507857	-1.663889
C	4.954911	-1.651141	1.937846
C	2.292952	0.948683	1.608500
C	0.303640	-1.997814	-0.777893
C	-2.067689	-1.478624	-0.099772
C	-4.244427	-1.321298	0.401277
C	-2.978693	0.514330	0.284966
C	-5.620412	-3.330670	0.539611
C	-6.612906	-1.139416	0.953078
C	2.192633	3.217302	2.164700
C	-1.670892	2.499802	0.396171
C	-1.338022	3.043371	-0.982369
H	5.636147	-3.057650	0.490609
H	4.112292	-0.113892	3.170541
H	4.610055	-1.830183	-2.432028
H	3.300761	-2.919544	-2.011406
H	4.957737	-3.323890	-1.571358
H	5.632341	-2.004138	2.703765
H	-1.225048	-3.269830	-0.435768
H	-4.693560	-3.822784	0.269522
H	-6.377572	-3.569316	-0.210685
H	-5.961555	-3.724331	1.499833
H	-7.025887	-1.483640	1.903819
H	-7.378416	-1.271442	0.184941
H	-6.374011	-0.085324	1.033212
H	1.525372	3.489067	1.346721
H	1.608627	3.063933	3.072503
H	2.909764	4.017316	2.323772
H	-1.780172	3.346276	1.076259
H	-0.852837	1.876769	0.760549
H	-0.088749	0.002549	-0.516411

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	1.785295
S1	N11	1.673345
S1	O5	1.449166
S1	O6	1.438588
F2	C33	1.332067
F3	C33	1.336833
F4	C33	1.335028
O7	C31	1.422666
O7	C24	1.320459
O8	C24	1.201145
O9	C25	1.205244
O10	C32	1.410642
O10	C28	1.326695
N11	C25	1.362261
N11	H52	1.023019
N12	C25	1.390873
N12	C26	1.367802
N12	H40	1.009135
N13	C30	1.444111
N13	C29	1.443296
N13	C27	1.340411
N14	C27	1.339163
N14	C26	1.315325
N15	C26	1.330367
N15	C28	1.325069
N16	C27	1.339063
N16	C28	1.308425
C17	C18	1.400902
C17	C19	1.399486
C18	C22	1.501744
C18	C20	1.395778
C19	C24	1.499457
C19	C21	1.384547
C20	C23	1.379614
C20	H34	1.082117
C21	C23	1.383464
C21	H35	1.081694
C22	H38	1.088600
C22	H36	1.088058
C22	H37	1.085553
C23	H39	1.081735
C29	H43	1.092417
C29	H42	1.092331
C29	H41	1.083595
C30	H45	1.092461
C30	H44	1.092223
C30	H46	1.083791
C31	H48	1.090271
C31	H47	1.090038
C31	H49	1.086095
C32	C33	1.518763
C32	H50	1.091320
C32	H51	1.090942

Total SCF energy

	Value	Units
Total Energy	-2137.11666257	Eh
Nuclear Repulsion	4054.38703007	Eh
Electronic Energy	-6191.50369264	Eh
One Electron Energy	-11003.77757879	Eh
Two Electron Energy	4812.27388615	Eh
Potential Energy	-4266.74092693	Eh
Kinetic Energy	2129.62426436	Eh
Virial Ratio	2.00351818
Dispersion correction	-0.031658691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.52107	2.64597	-0.87510
y	-22.83687	22.03855	-0.79832
z	16.30174	-14.09305	2.20869
μ [Debye]			6.37045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11666257	Eh
Final Single Point Energy	-2137.14832126
Nuclear Repulsion	4054.38703007	Eh
Dispersion correction	-0.031658691	Eh

Report data

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