flupyrsulfuron_CONF8_water

Title:	flupyrsulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426316
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_CONF8_water
S	-1.790015	0.930023	1.242566
F	1.361043	-1.378832	-1.790645
F	1.325128	-3.082489	-0.479771
F	0.596673	-3.265325	-2.496789
O	-2.941212	1.746446	0.927451
O	-1.454900	0.626003	2.618521
O	-4.244813	-0.569482	1.950990
O	-5.447547	-0.857483	0.080724
O	-1.247830	1.887937	-1.487653
O	5.530329	1.710276	-1.497102
O	3.421037	0.820868	2.540937
N	-0.753831	-1.001091	-0.184578
N	-0.419420	1.615096	0.617294
N	0.987434	1.975207	-1.199337
N	3.251943	1.836914	-1.356960
N	2.189896	1.389847	0.700779
C	-1.903119	-0.606677	0.298115
C	-3.108356	-1.256810	0.063158
C	-0.724445	-2.065017	-0.967006
C	-3.069262	-2.353768	-0.784687
C	-1.859635	-2.773806	-1.313633
C	-4.403742	-0.861427	0.680653
C	0.650666	-2.451192	-1.444160
C	-0.295416	1.821603	-0.741001
C	2.193109	1.715441	-0.580041
C	4.424127	1.605640	-0.781196
C	3.371563	1.155777	1.263623
C	4.557040	1.252786	0.556617
C	-5.378749	-0.070241	2.669866
C	5.435446	2.065979	-2.874652
C	2.202269	0.709361	3.273555
H	-3.976965	-2.891036	-1.022256
H	-1.825177	-3.629006	-1.971895
H	1.050753	2.179131	-2.188359
H	5.518369	1.068791	1.013120
H	-6.169338	-0.817131	2.717631
H	-5.021403	0.144759	3.671534
H	-5.760488	0.842347	2.214450
H	6.458452	2.095846	-3.238982
H	4.979629	3.046451	-3.008650
H	4.874312	1.325546	-3.444005
H	1.560197	-0.073175	2.868231
H	2.491489	0.435991	4.284323
H	1.663008	1.656261	3.304969
H	0.467144	1.422899	1.114060

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	1.807271
S1	N13	1.654938
S1	O6	1.448441
S1	O5	1.446063
F2	C23	1.332157
F3	C23	1.335470
F4	C23	1.331824
O7	C29	1.432423
O7	C22	1.313106
O8	C22	1.203935
O9	C24	1.212016
O10	C30	1.425893
O10	C26	1.321799
O11	C31	1.426379
O11	C27	1.321417
N12	C19	1.320983
N12	C17	1.307447
N13	C24	1.379488
N13	H45	1.034269
N14	C25	1.380094
N14	C24	1.370901
N14	H34	1.011810
N15	C26	1.326276
N15	C25	1.318897
N16	C27	1.329631
N16	C25	1.321560
C17	C18	1.389415
C18	C22	1.488507
C18	C20	1.386970
C19	C23	1.505901
C19	C21	1.382457
C20	C21	1.385429
C20	H32	1.081213
C21	H33	1.079751
C26	C28	1.389934
C27	C28	1.383699
C28	H35	1.080001
C29	H38	1.089011
C29	H36	1.088649
C29	H37	1.085016
C30	H41	1.089622
C30	H40	1.089518
C30	H39	1.086356
C31	H42	1.090370
C31	H44	1.090142
C31	H43	1.086292

Solvation input


CPCM Dielectric	-0.05204215Eh
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	-2078.34557520	Eh
Nuclear Repulsion	3655.59352599	Eh
Electronic Energy	-5733.93910118	Eh
One Electron Energy	-10130.61544924	Eh
Two Electron Energy	4396.67634806	Eh
Potential Energy	-4149.56806999	Eh
Kinetic Energy	2071.22249480	Eh
Virial Ratio	2.00343907
Dispersion correction	-0.026049159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68637	-0.83328	1.85309
y	12.91548	-14.65154	-1.73606
z	10.15573	-10.31727	-0.16154
μ [Debye]			6.46734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.3455752	Eh
Final Single Point Energy	-2078.37162435
CPCM Dielectric	-0.05204215	Eh
Nuclear Repulsion	3655.59352599	Eh
Dispersion correction	-0.026049159	Eh

Report data

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