flupyrsulfuron_CONF55_water

Title:	flupyrsulfuron_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426319
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_CONF55_water
S	-1.424837	0.478987	1.188084
F	-4.858292	-3.251446	1.544235
F	-4.098815	-4.995618	0.535912
F	-3.124946	-4.264679	2.310879
O	-2.139022	1.603383	0.620134
O	-1.575999	0.171539	2.590741
O	-0.996861	0.803451	-2.043523
O	0.693605	-0.659771	-2.174663
O	0.876433	-1.290350	1.512515
O	1.793704	4.530023	-0.635895
O	5.919677	2.450916	-1.078898
N	-2.548505	-1.851432	0.919958
N	0.165748	0.741845	0.801276
N	2.412917	0.166180	0.722614
N	2.064308	2.358590	0.030805
N	4.161165	1.298405	-0.185040
C	-1.784238	-1.020806	0.260460
C	-1.275899	-1.265607	-1.010819
C	-2.856017	-3.007362	0.355040
C	-1.565335	-2.502435	-1.566291
C	-2.377354	-3.392147	-0.882167
C	-0.402337	-0.338851	-1.792498
C	-3.744018	-3.890842	1.189008
C	1.137169	-0.197039	1.055219
C	2.889219	1.332330	0.157609
C	2.572699	3.471584	-0.493009
C	4.652500	2.413372	-0.709273
C	3.893595	3.563608	-0.892134
C	-0.287661	1.752107	-2.852081
C	0.451595	4.478223	-0.157922
C	6.722649	1.281861	-0.920621
H	-1.173210	-2.770264	-2.537643
H	-2.611303	-4.352087	-1.317482
H	3.099704	-0.566875	0.842599
H	4.306658	4.468107	-1.313506
H	-0.152626	1.370120	-3.862719
H	-0.910782	2.639752	-2.882722
H	0.685646	1.993260	-2.427391
H	0.041843	5.470035	-0.324776
H	0.409369	4.252520	0.907438
H	-0.151211	3.758723	-0.713794
H	7.706358	1.550760	-1.294421
H	6.804225	0.988197	0.125089
H	6.334620	0.446251	-1.501878
H	0.471744	1.677094	0.487741

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	1.799732
S1	N13	1.657913
S1	O5	1.448066
S1	O6	1.443891
F2	C23	1.332899
F3	C23	1.331520
F4	C23	1.334765
O7	C29	1.434113
O7	C22	1.311993
O8	C22	1.204213
O9	C24	1.213438
O10	C30	1.425622
O10	C26	1.321947
O11	C31	1.427062
O11	C27	1.320519
N12	C19	1.322827
N12	C17	1.307280
N13	C24	1.374645
N13	H45	1.032777
N14	C25	1.380580
N14	C24	1.367511
N14	H34	1.011653
N15	C26	1.331014
N15	C25	1.322788
N16	C27	1.326417
N16	C25	1.317728
C17	C18	1.390858
C18	C22	1.494326
C18	C20	1.386386
C19	C23	1.504854
C19	C21	1.381253
C20	C21	1.385275
C20	H32	1.081212
C21	H33	1.079683
C26	C28	1.382944
C27	C28	1.390114
C28	H35	1.079951
C29	H38	1.088964
C29	H36	1.088824
C29	H37	1.084957
C30	H41	1.090894
C30	H40	1.089824
C30	H39	1.086015
C31	H44	1.089344
C31	H43	1.089221
C31	H42	1.086148

Solvation input


CPCM Dielectric	-0.05893837Eh
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	-2078.34255043	Eh
Nuclear Repulsion	3607.33755518	Eh
Electronic Energy	-5685.68010561	Eh
One Electron Energy	-10033.86250684	Eh
Two Electron Energy	4348.18240123	Eh
Potential Energy	-4149.56586621	Eh
Kinetic Energy	2071.22331578	Eh
Virial Ratio	2.00343721
Dispersion correction	-0.027861193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.50415	-31.94269	2.56146
y	31.54782	-30.36379	1.18403
z	-19.37277	15.42494	-3.94783
μ [Debye]			12.33449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34255043	Eh
Final Single Point Energy	-2078.37041163
CPCM Dielectric	-0.05893837	Eh
Nuclear Repulsion	3607.33755518	Eh
Dispersion correction	-0.027861193	Eh

Report data

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