primisulfuron_CONF104_gas

Title:	primisulfuron_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425674
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_CONF104_gas
S	-2.478908	0.020085	-1.523324
F	0.404694	4.168658	1.207369
F	0.382755	3.368348	-0.803404
F	5.983745	-1.724113	-1.271096
F	6.825519	-1.948823	0.709650
O	-2.867478	-0.343887	-2.860003
O	-2.709122	1.350501	-1.003100
O	-3.491762	1.018738	2.306962
O	-1.457333	0.486498	1.550136
O	-0.746811	-2.376448	-2.001645
O	1.903805	2.707987	0.679270
O	5.277584	-0.471258	0.423985
N	-0.829640	-0.199344	-1.342093
N	1.147049	-1.427035	-1.235878
N	1.492348	0.674939	-0.295350
N	3.204065	-0.942468	-0.414691
C	-3.204254	-1.155541	-0.400178
C	-3.319094	-0.873580	0.961040
C	-3.759829	-2.302725	-0.941541
C	-4.019023	-1.760882	1.767171
C	-4.430254	-3.192855	-0.116819
C	-4.563928	-2.918990	1.233001
C	-2.642388	0.290923	1.607248
C	-0.207861	-1.393739	-1.563975
C	1.965039	-0.518297	-0.623777
C	2.330505	1.500363	0.308225
C	4.017933	-0.095032	0.178675
C	3.646129	1.176496	0.586298
C	-2.961673	2.152506	2.987749
C	0.579818	3.060475	0.485199
C	5.695759	-1.726998	0.037127
H	-3.672549	-2.496215	-2.000407
H	-0.308479	0.548533	-0.885021
H	-4.131726	-1.552986	2.822574
H	-4.856090	-4.093562	-0.536788
H	-5.098208	-3.604512	1.876822
H	1.586091	-2.311032	-1.446993
H	4.324383	1.856884	1.077227
H	-2.185085	1.869246	3.697993
H	-3.797574	2.597759	3.518577
H	-2.553731	2.877350	2.283280
H	-0.124275	2.290482	0.800530
H	4.967039	-2.509942	0.248780

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	1.780360
S1	N13	1.673642
S1	O7	1.446941
S1	O6	1.438810
F2	C30	1.334267
F3	C30	1.339447
F4	C31	1.339549
F5	C31	1.333361
O8	C29	1.424744
O8	C23	1.319375
O9	C23	1.202442
O10	C24	1.203220
O11	C30	1.383782
O11	C26	1.333455
O12	C31	1.378917
O12	C27	1.337327
N13	C24	1.364705
N13	H33	1.019727
N14	C24	1.394467
N14	C25	1.367326
N14	H37	1.009345
N15	C25	1.324807
N15	C26	1.322170
N16	C25	1.326206
N16	C27	1.316287
C17	C18	1.394849
C17	C19	1.384835
C18	C23	1.493848
C18	C20	1.388183
C19	C21	1.386350
C19	H32	1.079932
C20	C22	1.386893
C20	H34	1.081572
C21	C22	1.383794
C21	H35	1.081195
C22	H36	1.081620
C26	C28	1.383142
C27	C28	1.386066
C28	H38	1.078873
C29	H41	1.089996
C29	H39	1.089849
C29	H40	1.085707
C30	H42	1.089986
C31	H43	1.090335

Total SCF energy

	Value	Units
Total Energy	-2122.24306071	Eh
Nuclear Repulsion	3569.60623096	Eh
Electronic Energy	-5691.84929167	Eh
One Electron Energy	-10021.06549730	Eh
Two Electron Energy	4329.21620563	Eh
Potential Energy	-4237.36238430	Eh
Kinetic Energy	2115.11932359	Eh
Virial Ratio	2.00336801
Dispersion correction	-0.024779173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.03411	27.65021	-0.38390
y	-7.60384	6.64273	-0.96111
z	11.27704	-8.89977	2.37726
μ [Debye]			6.59031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24306071	Eh
Final Single Point Energy	-2122.26783988
Nuclear Repulsion	3569.60623096	Eh
Dispersion correction	-0.024779173	Eh

Report data

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