penoxsulam_CONF37_gas

Title:	penoxsulam_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429750
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_CONF37_gas
S	-1.701061	0.653921	2.003284
F	-4.982275	-0.354232	-1.011232
F	-3.783049	-1.583880	0.248430
F	-4.577077	0.304505	0.975961
F	2.206007	1.689095	-1.346433
F	3.249409	3.503141	-0.707477
O	0.071302	2.350766	0.473627
O	-1.941748	1.886096	2.711906
O	-2.427037	-0.548557	2.296154
O	0.282726	-3.776885	-1.310082
O	4.381443	-0.539589	0.076088
N	-0.075659	0.320518	2.280662
N	2.234249	-1.165414	0.304358
N	0.108082	-1.470221	0.724136
N	1.930871	-0.226104	1.215950
N	3.570357	-2.288297	-1.186213
C	-1.793020	0.956027	0.221884
C	-2.807954	0.417959	-0.583388
C	-0.807916	1.770682	-0.363137
C	-2.762326	0.616888	-1.956174
C	0.652054	-0.465575	1.420222
C	-0.773855	1.940599	-1.743119
C	-4.032565	-0.317782	-0.063818
C	1.122549	-1.908798	0.005376
C	-1.741417	1.352410	-2.526704
C	1.263268	-2.935712	-0.961369
C	3.430168	-1.363065	-0.305567
C	1.057584	3.250801	0.024813
C	2.508806	-3.060781	-1.514859
C	2.365594	2.552011	-0.309474
C	-1.052239	-3.289048	-1.355751
C	5.641559	-0.678827	-0.567606
H	0.427881	1.112912	2.654243
H	-3.531526	0.210351	-2.593227
H	0.001907	2.517215	-2.221219
H	-1.709895	1.484586	-3.599373
H	0.720491	3.862282	-0.817439
H	1.237893	3.929376	0.860197
H	2.687209	-3.825410	-2.260210
H	2.781854	1.996669	0.530285
H	-1.635409	-4.066647	-1.843009
H	-1.125286	-2.371145	-1.944824
H	-1.456170	-3.100625	-0.363117
H	6.280883	0.079000	-0.124669
H	6.067937	-1.667219	-0.399327
H	5.558846	-0.510560	-1.641132

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	N12	1.682269
S1	O8	1.441642
S1	C17	1.809174
S1	O9	1.434841
F2	C23	1.341965
F3	C23	1.327690
F4	C23	1.328486
F5	C30	1.358446
F6	C30	1.358007
O7	C19	1.345249
O7	C28	1.408634
O10	C26	1.338146
O10	C31	1.422042
O11	C32	1.421837
O11	C27	1.314799
N12	C21	1.373996
N12	H33	1.010447
N13	C27	1.356944
N13	C24	1.370360
N13	N15	1.343630
N14	C21	1.337817
N14	C24	1.318374
N15	C21	1.316984
N16	C29	1.353377
N16	C27	1.285008
C17	C18	1.402880
C17	C19	1.405824
C18	C20	1.387875
C18	C23	1.520178
C19	C22	1.390821
C20	C25	1.381576
C20	H34	1.078322
C22	H35	1.078366
C22	C25	1.377007
C24	C26	1.417374
C25	H36	1.081241
C26	C29	1.368707
C28	H38	1.091257
C28	C30	1.520179
C28	H37	1.094043
C29	H39	1.082605
C30	H40	1.089437
C31	H43	1.088111
C31	H41	1.087275
C31	H42	1.093110
C32	H45	1.089511
C32	H46	1.089777
C32	H44	1.085924

Total SCF energy

	Value	Units
Total Energy	-2165.58837115	Eh
Nuclear Repulsion	4017.37037718	Eh
Electronic Energy	-6182.95874833	Eh
One Electron Energy	-10975.11895823	Eh
Two Electron Energy	4792.16020990	Eh
Potential Energy	-4323.87852237	Eh
Kinetic Energy	2158.29015122	Eh
Virial Ratio	2.00338148
Dispersion correction	-0.030386718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.51939	-21.49491	2.02448
y	-3.61866	4.50948	0.89081
z	-11.23729	9.26566	-1.97163
μ [Debye]			7.53135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58837115	Eh
Final Single Point Energy	-2165.61875786
Nuclear Repulsion	4017.37037718	Eh
Dispersion correction	-0.030386718	Eh

Report data

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