primisulfuron_CONF91_gas

Title:	primisulfuron_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425667
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF91_gas
S	-1.471347	-2.438942	0.701019
F	3.523515	5.771904	2.591506
F	1.597344	5.527421	1.635420
F	3.249224	-1.550435	-2.487180
F	2.809503	-2.031488	-0.423063
O	-1.865310	-3.080475	1.927197
O	-0.693444	-3.134042	-0.301338
O	-1.793839	-2.040317	-3.360867
O	-0.748519	-0.662596	-1.945148
O	-2.042508	-0.077128	2.446219
O	3.220325	4.036379	1.345066
O	3.231426	0.060575	-1.051139
N	-0.551723	-1.084423	1.052804
N	-0.142900	1.026876	1.951693
N	1.535265	2.521139	1.647506
N	1.547535	0.494231	0.442126
C	-2.935401	-1.788747	-0.075868
C	-2.938517	-1.436807	-1.425685
C	-4.100535	-1.761576	0.672200
C	-4.141244	-1.070532	-2.014408
C	-5.287705	-1.366326	0.075317
C	-5.307953	-1.026493	-1.265985
C	-1.691739	-1.345979	-2.243417
C	-0.996304	-0.071411	1.851854
C	1.024628	1.343156	1.314331
C	2.654318	2.862479	1.044492
C	2.668737	0.867483	-0.150945
C	3.299956	2.070665	0.107911
C	-0.672562	-2.018376	-4.239374
C	2.598729	4.876740	2.244016
C	2.612167	-1.128582	-1.393338
H	-4.080350	-2.051617	1.712285
H	0.300341	-0.948620	0.509909
H	-4.167183	-0.806738	-3.062993
H	-6.196174	-1.336194	0.660840
H	-6.234716	-0.729544	-1.738030
H	-0.490615	1.744892	2.570080
H	4.215036	2.367873	-0.380259
H	-0.958404	-2.616080	-5.099786
H	0.204389	-2.461246	-3.766603
H	-0.431867	-1.004819	-4.560475
H	2.216495	4.362276	3.126084
H	1.546564	-1.020795	-1.595850

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	1.780382
S1	N13	1.674569
S1	O7	1.446726
S1	O6	1.438848
F2	C30	1.333153
F3	C30	1.340353
F4	C31	1.334276
F5	C31	1.340005
O8	C29	1.424612
O8	C23	1.319555
O9	C23	1.202348
O10	C24	1.203264
O11	C30	1.378659
O11	C26	1.337442
O12	C31	1.383718
O12	C27	1.333442
N13	C24	1.364671
N13	H33	1.019407
N14	C24	1.394453
N14	C25	1.367255
N14	H37	1.009384
N15	C25	1.326424
N15	C26	1.316214
N16	C25	1.324706
N16	C27	1.322174
C17	C18	1.394947
C17	C19	1.384876
C18	C23	1.493784
C18	C20	1.388274
C19	C21	1.386313
C19	H32	1.079957
C20	C22	1.386826
C20	H34	1.081569
C21	C22	1.383831
C21	H35	1.081231
C22	H36	1.081617
C26	C28	1.386002
C27	C28	1.383145
C28	H38	1.078895
C29	H40	1.090270
C29	H41	1.090109
C29	H39	1.085939
C30	H42	1.090330
C31	H43	1.090018

Total SCF energy

	Value	Units
Total Energy	-2122.24303491	Eh
Nuclear Repulsion	3568.82955585	Eh
Electronic Energy	-5691.07259076	Eh
One Electron Energy	-10019.59360067	Eh
Two Electron Energy	4328.52100992	Eh
Potential Energy	-4237.35828798	Eh
Kinetic Energy	2115.11525307	Eh
Virial Ratio	2.00336993
Dispersion correction	-0.024702802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.75913	22.93724	-0.82189
y	-11.60359	12.63405	1.03046
z	-12.55745	11.20631	-1.35113
μ [Debye]			4.79782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24303491	Eh
Final Single Point Energy	-2122.26773771
Nuclear Repulsion	3568.82955585	Eh
Dispersion correction	-0.024702802	Eh

Report data

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