prosulfuron_CONF482_gas

Title:	prosulfuron_CONF482_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427135
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF482_gas
S	0.596622	0.223512	-1.442008
F	5.101351	-3.203020	0.427014
F	5.121673	-3.441506	-1.713482
F	3.314147	-3.814382	-0.602366
O	0.206660	1.007806	-2.594108
O	0.912048	-1.176231	-1.584490
O	0.130644	-0.632875	1.413935
O	-6.455628	0.710013	2.198899
N	-0.728113	0.410806	-0.417769
N	-2.033912	-0.016764	1.465016
N	-3.322724	1.006677	-0.179570
N	-4.239382	0.331388	1.879466
N	-5.604393	1.352748	0.247814
C	2.913322	0.454024	0.142256
C	3.134229	-1.029393	0.287941
C	1.895479	1.083517	-0.581270
C	3.991811	-1.562332	-0.861783
C	3.851371	1.292428	0.747240
C	1.827579	2.471157	-0.691867
C	4.377072	-3.008710	-0.687357
C	3.790584	2.669623	0.650211
C	2.771580	3.267275	-0.075202
C	-0.792767	-0.120307	0.835456
C	-3.232259	0.462211	1.023385
C	-4.540604	1.436945	-0.521658
C	-5.393150	0.792411	1.436465
C	-4.681397	2.071154	-1.862212
C	-6.326516	0.116095	3.482750
H	3.654352	-1.185423	1.234418
H	2.198833	-1.573645	0.354397
H	3.455789	-1.462942	-1.806063
H	4.912063	-0.979906	-0.952059
H	4.652243	0.837022	1.317015
H	1.038128	2.930790	-1.269931
H	4.540384	3.276559	1.140159
H	2.713877	4.343143	-0.165797
H	-1.577022	0.821600	-0.821855
H	-2.049791	-0.411970	2.393966
H	-5.728083	2.163806	-2.136011
H	-4.239190	3.068902	-1.843849
H	-4.146673	1.498899	-2.618521
H	-5.996279	-0.920491	3.414983
H	-7.318792	0.154197	3.922858
H	-5.626143	0.665566	4.111792

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	C16	1.779749
S1	N9	1.684953
S1	O5	1.447246
S1	O6	1.441900
F2	C20	1.343190
F3	C20	1.339655
F4	C20	1.336466
O7	C23	1.204181
O8	C28	1.420451
O8	C26	1.310326
N9	C23	1.362657
N9	H37	1.026004
N10	C23	1.395531
N10	C24	1.363998
N10	H38	1.009647
N11	C25	1.336184
N11	C24	1.323529
N12	C24	1.328264
N12	C26	1.319080
N13	C26	1.330974
N13	C25	1.315608
C14	C15	1.506834
C14	C16	1.398483
C14	C18	1.396017
C15	C17	1.530143
C15	H29	1.091188
C15	H30	1.084247
C16	C19	1.393695
C17	C20	1.506937
C17	H32	1.092810
C17	H31	1.090350
C18	C21	1.381946
C18	H33	1.083252
C19	C22	1.380296
C19	H34	1.081043
C21	C22	1.386283
C21	H35	1.081952
C22	H36	1.081216
C25	C27	1.489674
C27	H40	1.091506
C27	H41	1.088765
C27	H39	1.085865
C28	H42	1.090027
C28	H44	1.090016
C28	H43	1.086167

Total SCF energy

	Value	Units
Total Energy	-1853.85858729	Eh
Nuclear Repulsion	2922.24076765	Eh
Electronic Energy	-4776.09935493	Eh
One Electron Energy	-8356.41490038	Eh
Two Electron Energy	3580.31554545	Eh
Potential Energy	-3701.29396132	Eh
Kinetic Energy	1847.43537403	Eh
Virial Ratio	2.00347683
Dispersion correction	-0.022445632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.75175	20.55257	-1.19918
y	22.44757	-20.51667	1.93089
z	7.77425	-6.21140	1.56285
μ [Debye]			7.01135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85858729	Eh
Final Single Point Energy	-1853.88103292
Nuclear Repulsion	2922.24076765	Eh
Dispersion correction	-0.022445632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License