primisulfuron_CONF195_water

Title:	primisulfuron_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425621
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_CONF195_water
S	-1.377576	-2.019822	-1.338057
F	1.895329	5.746882	0.554685
F	3.841757	6.169692	-0.282534
F	3.950017	-2.538061	0.874144
F	1.884008	-2.058153	1.274998
O	-0.756828	-3.041551	-0.515805
O	-1.307414	-2.123511	-2.780588
O	-1.762194	-1.529903	1.785111
O	-2.730905	-3.493862	2.239640
O	-1.905604	0.766318	-2.131446
O	3.426466	4.144814	0.337014
O	3.413417	-0.452216	1.013117
N	-0.627402	-0.607622	-0.864027
N	-0.122123	1.657971	-1.082782
N	1.637411	2.895551	-0.358051
N	1.624705	0.566190	0.001208
C	-3.083410	-1.873412	-0.879793
C	-3.514071	-2.204675	0.406580
C	-3.993638	-1.587463	-1.886259
C	-4.878439	-2.254229	0.657860
C	-5.351228	-1.609371	-1.607405
C	-5.792402	-1.948136	-0.339597
C	-2.615941	-2.504792	1.560326
C	-0.941702	0.602835	-1.414657
C	1.095788	1.691477	-0.452575
C	2.818240	2.955690	0.219826
C	2.818515	0.663321	0.561847
C	3.496244	1.853665	0.714650
C	-0.870536	-1.679811	2.895014
C	2.859005	5.262493	-0.246943
C	2.969284	-1.683078	0.571932
H	-3.661201	-1.359443	-2.887702
H	0.195674	-0.689336	-0.264184
H	-5.231763	-2.520051	1.644889
H	-6.058769	-1.377708	-2.390867
H	-6.850879	-1.982795	-0.122616
H	-0.440286	2.548186	-1.444438
H	4.474518	1.918219	1.166239
H	-0.284615	-2.593360	2.817372
H	-1.422673	-1.682904	3.833805
H	-0.215183	-0.815392	2.868708
H	2.464184	5.092253	-1.246350
H	2.750393	-1.718053	-0.494666

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	1.772375
S1	N13	1.667865
S1	O6	1.450985
S1	O7	1.447954
F2	C30	1.343842
F3	C30	1.337938
F4	C31	1.335726
F5	C31	1.346405
O8	C29	1.431576
O8	C23	1.315227
O9	C23	1.205381
O10	C24	1.212279
O11	C30	1.382832
O11	C26	1.340779
O12	C31	1.380913
O12	C27	1.342377
N13	C24	1.366449
N13	H33	1.021735
N14	C24	1.376649
N14	C25	1.371711
N14	H37	1.012179
N15	C25	1.323663
N15	C26	1.316023
N16	C25	1.323610
N16	C27	1.322472
C17	C18	1.396410
C17	C19	1.386815
C18	C23	1.492594
C18	C20	1.388199
C19	C21	1.386106
C19	H32	1.079535
C20	C22	1.387062
C20	H34	1.081538
C21	C22	1.384461
C21	H35	1.080784
C22	H36	1.081044
C26	C28	1.385280
C27	C28	1.378254
C28	H38	1.079407
C29	H40	1.089125
C29	H39	1.088073
C29	H41	1.085081
C30	H42	1.087970
C31	H43	1.089389

Solvation input


CPCM Dielectric	-0.05718368Eh
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	-2122.26264404	Eh
Nuclear Repulsion	3548.38766843	Eh
Electronic Energy	-5670.65031246	Eh
One Electron Energy	-9978.45030637	Eh
Two Electron Energy	4307.79999391	Eh
Potential Energy	-4237.30314086	Eh
Kinetic Energy	2115.04049683	Eh
Virial Ratio	2.00341466
Dispersion correction	-0.024666741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.93418	24.20223	0.26805
y	-11.46101	14.09252	2.63151
z	1.33051	-1.04420	0.28632
μ [Debye]			6.76265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26264404	Eh
Final Single Point Energy	-2122.28731078
CPCM Dielectric	-0.05718368	Eh
Nuclear Repulsion	3548.38766843	Eh
Dispersion correction	-0.024666741	Eh

Report data

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