primisulfuron_CONF193_water

Title:	primisulfuron_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425622
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_CONF193_water
S	-1.418572	-1.789068	-1.469829
F	2.016030	5.735050	1.099334
F	3.875171	6.220203	0.111650
F	3.927175	-2.570927	0.352992
F	1.949053	-2.084518	1.067783
O	-0.714679	-2.897554	-0.852544
O	-1.410155	-1.653701	-2.911647
O	-1.685964	-1.880817	1.703114
O	-2.576024	-3.927196	1.847572
O	-2.079158	1.073391	-1.787345
O	3.482122	4.147531	0.564861
O	3.475778	-0.494346	0.724949
N	-0.710182	-0.436195	-0.797339
N	-0.216388	1.842014	-0.778180
N	1.617436	2.988139	-0.086748
N	1.610675	0.633374	0.009887
C	-3.107478	-1.804753	-0.931843
C	-3.470037	-2.377535	0.288652
C	-4.069720	-1.388683	-1.839891
C	-4.820055	-2.534134	0.572926
C	-5.412448	-1.522182	-1.523282
C	-5.786383	-2.100195	-0.322151
C	-2.516151	-2.834850	1.341144
C	-1.063508	0.830486	-1.172162
C	1.054764	1.803296	-0.263470
C	2.848737	2.980503	0.377910
C	2.852652	0.664377	0.462259
C	3.556212	1.829275	0.681316
C	-0.758913	-2.184284	2.751028
C	2.882602	5.324534	0.157336
C	2.941042	-1.677068	0.253973
H	-3.788843	-0.972450	-2.795440
H	0.162018	-0.574722	-0.282226
H	-5.121096	-2.987487	1.507414
H	-6.160844	-1.189631	-2.228479
H	-6.832669	-2.222090	-0.079065
H	-0.559194	2.768865	-0.997014
H	4.573240	1.841512	1.042470
H	-1.284182	-2.377686	3.685111
H	-0.140016	-1.300725	2.866145
H	-0.139480	-3.043023	2.500794
H	2.383932	5.261650	-0.807553
H	2.579467	-1.622483	-0.772136

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	1.772591
S1	N13	1.668630
S1	O6	1.450947
S1	O7	1.448183
F2	C30	1.344184
F3	C30	1.337723
F4	C31	1.334634
F5	C31	1.346233
O8	C29	1.431656
O8	C23	1.315451
O9	C23	1.205518
O10	C24	1.212022
O11	C30	1.382330
O11	C26	1.340926
O12	C31	1.380794
O12	C27	1.341615
N13	C24	1.367411
N13	H33	1.022382
N14	C24	1.376962
N14	C25	1.371952
N14	H37	1.012155
N15	C25	1.323512
N15	C26	1.316080
N16	C25	1.323812
N16	C27	1.322161
C17	C18	1.396115
C17	C19	1.386930
C18	C23	1.492238
C18	C20	1.388482
C19	C21	1.385995
C19	H32	1.079452
C20	C22	1.386815
C20	H34	1.081398
C21	C22	1.384428
C21	H35	1.080736
C22	H36	1.081047
C26	C28	1.384883
C27	C28	1.378394
C28	H38	1.079318
C29	H39	1.088955
C29	H41	1.088001
C29	H40	1.084879
C30	H42	1.087951
C31	H43	1.089319

Solvation input


CPCM Dielectric	-0.05601843Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26226556	Eh
Nuclear Repulsion	3542.91127754	Eh
Electronic Energy	-5665.17354310	Eh
One Electron Energy	-9967.50980445	Eh
Two Electron Energy	4302.33626135	Eh
Potential Energy	-4237.30807342	Eh
Kinetic Energy	2115.04580787	Eh
Virial Ratio	2.00341196
Dispersion correction	-0.024530631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20162	24.33021	0.12859
y	-12.71052	15.13784	2.42732
z	1.29285	-0.67676	0.61609
μ [Debye]			6.37379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26226556	Eh
Final Single Point Energy	-2122.28679619
CPCM Dielectric	-0.05601843	Eh
Nuclear Repulsion	3542.91127754	Eh
Dispersion correction	-0.024530631	Eh

Report data

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