primisulfuron_CONF105_water

Title:	primisulfuron_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425628
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_CONF105_water
S	-2.517493	-0.344762	1.523989
F	0.091534	2.993168	1.703083
F	0.336467	4.395800	0.078297
F	6.652228	-1.538915	-1.482059
F	5.862490	-2.115084	0.444616
O	-2.764261	1.074022	1.345977
O	-2.954803	-0.997454	2.739150
O	-3.202123	1.450955	-2.118299
O	-1.273160	0.697249	-1.276126
O	-0.818136	-2.755584	1.435092
O	1.835610	2.857526	0.313376
O	5.162687	-0.264571	-0.578967
N	-0.862698	-0.488868	1.395839
N	1.076834	-1.666635	0.882595
N	1.430677	0.620651	0.617555
N	3.113592	-0.963499	0.165326
C	-3.196913	-1.227508	0.140913
C	-3.213625	-0.662425	-1.137221
C	-3.824809	-2.435330	0.396857
C	-3.878749	-1.335240	-2.152319
C	-4.462410	-3.106523	-0.636305
C	-4.491673	-2.556034	-1.905286
C	-2.453014	0.569514	-1.492849
C	-0.248705	-1.700636	1.252662
C	1.892647	-0.616998	0.540568
C	2.262148	1.585830	0.263814
C	3.916270	0.022500	-0.174825
C	3.556979	1.360219	-0.151916
C	-2.559798	2.639192	-2.595652
C	0.481127	3.112731	0.419967
C	5.535264	-1.585282	-0.747387
H	-3.831740	-2.856444	1.391103
H	-0.333334	0.349499	1.140749
H	-3.902681	-0.919640	-3.150314
H	-4.941755	-4.054757	-0.438760
H	-4.993976	-3.071951	-2.711619
H	1.505895	-2.580447	0.810921
H	4.225826	2.154272	-0.447487
H	-3.336135	3.219289	-3.083555
H	-1.775572	2.402710	-3.313185
H	-2.142422	3.219306	-1.773097
H	-0.132746	2.478569	-0.218889
H	4.784374	-2.201970	-1.236942

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	1.775880
S1	N13	1.665994
S1	O6	1.451045
S1	O7	1.447019
F2	C30	1.346278
F3	C30	1.335639
F4	C31	1.337722
F5	C31	1.344856
O8	C29	1.432604
O8	C23	1.315025
O9	C23	1.206375
O10	C24	1.212620
O11	C30	1.382431
O11	C26	1.342238
O12	C31	1.382554
O12	C27	1.341378
N13	C24	1.365968
N13	H33	1.023795
N14	C24	1.376648
N14	C25	1.372688
N14	H37	1.012069
N15	C25	1.323298
N15	C26	1.322137
N16	C25	1.323471
N16	C27	1.316126
C17	C18	1.397578
C17	C19	1.385133
C18	C23	1.490864
C18	C20	1.387622
C19	C21	1.387249
C19	H32	1.079773
C20	C22	1.388178
C20	H34	1.081337
C21	C22	1.383549
C21	H35	1.080714
C22	H36	1.081042
C26	C28	1.378521
C27	C28	1.385318
C28	H38	1.079462
C29	H41	1.089648
C29	H40	1.088939
C29	H39	1.085017
C30	H42	1.089559
C31	H43	1.088028

Solvation input


CPCM Dielectric	-0.05090029Eh
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	-2122.26281821	Eh
Nuclear Repulsion	3589.77509230	Eh
Electronic Energy	-5712.03791051	Eh
One Electron Energy	-10062.21910777	Eh
Two Electron Energy	4350.18119726	Eh
Potential Energy	-4237.30370482	Eh
Kinetic Energy	2115.04088661	Eh
Virial Ratio	2.00341456
Dispersion correction	-0.025266825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.30319	26.39728	0.09410
y	-4.93092	4.47576	-0.45516
z	-13.34992	9.18049	-4.16944
μ [Debye]			10.66351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26281821	Eh
Final Single Point Energy	-2122.28808504
CPCM Dielectric	-0.05090029	Eh
Nuclear Repulsion	3589.7750923	Eh
Dispersion correction	-0.025266825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License