flupyrsulfuron_CONF5_water

Title:	flupyrsulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426320
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF5_water
S	-1.938218	1.296590	0.162831
F	1.589689	-2.170265	-0.004006
F	0.814761	-4.109898	-0.530804
F	1.063074	-2.598711	-2.043640
O	-1.967430	2.030861	-1.085044
O	-2.906101	1.568619	1.203187
O	-4.632806	0.422414	-0.796580
O	-5.348014	-1.034325	0.751725
O	-0.660912	0.173039	2.565393
O	5.857001	0.692436	0.767972
O	2.766485	2.831615	-1.953046
N	-0.790190	-0.997923	-0.373613
N	-0.402590	1.511493	0.741332
N	1.434898	0.665491	1.890779
N	3.641754	0.668238	1.335148
N	2.078169	1.752000	-0.059016
C	-1.972372	-0.478178	-0.170887
C	-3.150297	-1.212949	-0.130752
C	-0.692206	-2.307040	-0.522342
C	-3.031544	-2.588397	-0.259019
C	-1.782648	-3.154641	-0.458021
C	-4.500323	-0.602162	0.015321
C	0.706598	-2.804619	-0.772802
C	0.070775	0.741111	1.783085
C	2.422478	1.046968	1.004498
C	4.609039	1.040584	0.507374
C	3.058605	2.121245	-0.877692
C	4.380293	1.788859	-0.641286
C	-5.845355	1.181882	-0.723336
C	6.133966	-0.089953	1.927475
C	1.406169	3.181228	-2.202299
H	-3.909947	-3.217573	-0.217675
H	-1.684289	-4.225250	-0.557917
H	1.756445	0.119295	2.679324
H	5.178561	2.089555	-1.303632
H	-5.745606	1.968321	-1.464395
H	-6.709211	0.563624	-0.962240
H	-5.969802	1.624304	0.264315
H	7.208594	-0.248562	1.921822
H	5.629592	-1.054893	1.891892
H	5.854466	0.431252	2.842274
H	1.417082	3.770272	-3.114754
H	0.786745	2.298372	-2.361844
H	0.992017	3.787670	-1.396842
H	0.313237	1.830871	0.067224

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	1.806194
S1	N13	1.654992
S1	O5	1.448171
S1	O6	1.446768
F2	C23	1.331654
F3	C23	1.331922
F4	C23	1.335853
O7	C29	1.432631
O7	C22	1.313960
O8	C22	1.203177
O9	C24	1.212468
O10	C30	1.425935
O10	C26	1.321563
O11	C31	1.426470
O11	C27	1.321494
N12	C19	1.321177
N12	C17	1.307206
N13	C24	1.379425
N13	H45	1.033843
N14	C25	1.380700
N14	C24	1.370455
N14	H34	1.011694
N15	C26	1.326458
N15	C25	1.318863
N16	C27	1.329597
N16	C25	1.321621
C17	C18	1.388887
C18	C22	1.488949
C18	C20	1.386511
C19	C23	1.505645
C19	C21	1.382617
C20	C21	1.385632
C20	H32	1.081279
C21	H33	1.079749
C26	C28	1.389842
C27	C28	1.383195
C28	H35	1.079978
C29	H38	1.089348
C29	H37	1.088837
C29	H36	1.085175
C30	H40	1.089389
C30	H41	1.089326
C30	H39	1.086285
C31	H43	1.090218
C31	H44	1.089979
C31	H42	1.086124

Solvation input


CPCM Dielectric	-0.05266780Eh
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	-2078.34575516	Eh
Nuclear Repulsion	3649.50731053	Eh
Electronic Energy	-5727.85306569	Eh
One Electron Energy	-10118.53902766	Eh
Two Electron Energy	4390.68596197	Eh
Potential Energy	-4149.56873794	Eh
Kinetic Energy	2071.22298278	Eh
Virial Ratio	2.00343892
Dispersion correction	-0.025878763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48758	0.16593	1.65351
y	17.11918	-18.30659	-1.18741
z	0.61624	-2.14637	-1.53013
μ [Debye]			6.47302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34575516	Eh
Final Single Point Energy	-2078.37163393
CPCM Dielectric	-0.0526678	Eh
Nuclear Repulsion	3649.50731053	Eh
Dispersion correction	-0.025878763	Eh

Report data

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