penoxsulam_CONF241_gas

Title:	penoxsulam_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429764
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF241_gas
S	-1.354640	1.361264	-1.405266
F	-4.870564	-0.818090	0.569677
F	-4.312417	0.599341	-0.925676
F	-3.497211	-1.410923	-0.951363
F	2.230740	5.028620	1.719156
F	2.130435	3.834560	-0.114771
O	-0.014325	2.478835	0.836933
O	-1.972534	0.365749	-2.234973
O	-1.549173	2.773574	-1.616923
O	0.103812	-3.976877	0.290210
O	4.672778	-1.296515	-0.775682
N	0.296987	1.136368	-1.526967
N	2.423288	-1.368419	-0.727561
N	0.250939	-1.114700	-0.760893
N	2.240382	-0.106290	-1.155353
N	3.623676	-3.217388	-0.072548
C	-1.704960	0.964662	0.316636
C	-2.718290	0.093821	0.727180
C	-0.870901	1.548625	1.279668
C	-2.789185	-0.279782	2.062855
C	0.927614	-0.025102	-1.157150
C	-0.940823	1.150179	2.607930
C	-3.839234	-0.390450	-0.174401
C	1.214046	-1.969414	-0.491009
C	-1.886105	0.217708	2.983463
C	1.223969	-3.305452	-0.018264
C	3.601966	-2.007645	-0.509547
C	0.813003	3.182472	1.723540
C	2.457556	-3.863982	0.160498
C	1.400782	4.320616	0.917540
C	-0.917570	-4.007535	-0.700379
C	5.926437	-1.930905	-0.561999
H	0.853991	1.979394	-1.510231
H	-3.558874	-0.956266	2.399462
H	-0.267436	1.556718	3.349634
H	-1.939598	-0.104442	4.014095
H	0.245020	3.603703	2.560421
H	1.612889	2.549438	2.125748
H	2.538914	-4.879948	0.525938
H	0.635907	4.986800	0.512914
H	-1.674982	-4.696745	-0.334423
H	-0.533517	-4.381074	-1.653484
H	-1.367264	-3.028209	-0.856846
H	6.052091	-2.224146	0.480416
H	6.036974	-2.816038	-1.188127
H	6.675990	-1.192810	-0.830928

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	1.801378
S1	O9	1.441271
S1	O8	1.435708
S1	N12	1.671305
F2	C23	1.341704
F3	C23	1.329663
F4	C23	1.327409
F5	C30	1.353768
F6	C30	1.354367
O7	C19	1.339786
O7	C28	1.402016
O10	C31	1.423175
O10	C26	1.341909
O11	C32	1.421187
O11	C27	1.312696
N12	C21	1.372395
N12	H33	1.010557
N13	C24	1.370919
N13	C27	1.358463
N13	N15	1.345151
N14	C21	1.342435
N14	C24	1.315655
N15	C21	1.315277
N16	C29	1.353599
N16	C27	1.286436
C17	C18	1.397765
C17	C19	1.401463
C18	C23	1.517854
C18	C20	1.388752
C19	C22	1.388499
C20	H34	1.078590
C20	C25	1.382233
C22	C25	1.379886
C22	H35	1.081133
C24	C26	1.417245
C25	H36	1.081131
C26	C29	1.365887
C28	H38	1.096504
C28	C30	1.513437
C28	H37	1.095632
C29	H39	1.082752
C30	H40	1.092043
C31	H43	1.088938
C31	H42	1.093361
C31	H41	1.087477
C32	H46	1.085789
C32	H45	1.089823
C32	H44	1.090141

Total SCF energy

	Value	Units
Total Energy	-2165.59040564	Eh
Nuclear Repulsion	3899.94540755	Eh
Electronic Energy	-6065.53581319	Eh
One Electron Energy	-10740.75413740	Eh
Two Electron Energy	4675.21832421	Eh
Potential Energy	-4323.90393390	Eh
Kinetic Energy	2158.31352826	Eh
Virial Ratio	2.00337156
Dispersion correction	-0.026719944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52600	-21.02776	1.49824
y	-16.40680	15.85886	-0.54794
z	9.31401	-6.98701	2.32700
μ [Debye]			7.17125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59040564	Eh
Final Single Point Energy	-2165.61712558
Nuclear Repulsion	3899.94540755	Eh
Dispersion correction	-0.026719944	Eh

Report data

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