penoxsulam_CONF23_gas

Title:	penoxsulam_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429766
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_CONF23_gas
S	-0.441373	0.805525	1.569828
F	-3.472212	0.122281	1.951521
F	-4.637991	-0.598777	0.314783
F	-2.858270	-1.644608	0.851173
F	-0.353439	6.125435	0.562065
F	-1.856500	4.531727	0.482464
O	0.223725	2.741450	-0.442552
O	-0.365452	2.027805	2.337009
O	-0.867143	-0.435718	2.154520
O	0.075246	-3.890775	-1.989488
O	4.995046	-2.315711	-0.407093
N	1.096248	0.575707	0.984209
N	2.767190	-1.996488	-0.432115
N	0.672688	-1.377463	-0.299862
N	2.795848	-0.870165	0.300193
N	3.650559	-3.823791	-1.508310
C	-1.411089	1.121036	0.090203
C	-2.616864	0.471059	-0.214263
C	-0.911599	2.088613	-0.785118
C	-3.227275	0.730467	-1.432484
C	1.519501	-0.559370	0.340068
C	-1.528499	2.318830	-2.007163
C	-3.378451	-0.426894	0.744520
C	1.476409	-2.305432	-0.780007
C	-2.673113	1.626368	-2.331316
C	1.270168	-3.482341	-1.544163
C	3.826033	-2.758364	-0.810707
C	0.246201	4.151627	-0.502974
C	2.397140	-4.189933	-1.861193
C	-0.534132	4.780562	0.635982
C	-1.065889	-3.672543	-1.171542
C	6.128195	-3.092151	-0.770105
H	1.774822	1.289571	1.199977
H	-4.154201	0.243292	-1.690777
H	-1.110333	3.033913	-2.702831
H	-3.155012	1.795868	-3.284183
H	1.295030	4.436369	-0.417167
H	-0.125567	4.541113	-1.456791
H	2.310004	-5.098249	-2.443971
H	-0.226153	4.430188	1.620502
H	-1.864749	-4.266129	-1.610126
H	-1.359438	-2.625241	-1.152968
H	-0.900311	-4.007011	-0.144944
H	6.065610	-4.102501	-0.365740
H	6.237406	-3.156340	-1.852852
H	6.983723	-2.577192	-0.343185

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	1.796994
S1	O8	1.445095
S1	O9	1.436603
S1	N12	1.661338
F2	C23	1.329374
F3	C23	1.341886
F4	C23	1.328454
F5	C30	1.358969
F6	C30	1.354306
O7	C28	1.411650
O7	C19	1.353702
O10	C26	1.339019
O10	C31	1.420862
O11	C27	1.313559
O11	C32	1.420797
N12	H33	1.008276
N12	C21	1.372028
N13	C24	1.372075
N13	N15	1.343763
N13	C27	1.358284
N14	C24	1.318193
N14	C21	1.340104
N15	C21	1.314247
N16	C27	1.285525
N16	C29	1.352644
C17	C19	1.397098
C17	C18	1.403233
C18	C20	1.387068
C18	C23	1.518420
C19	C22	1.388150
C20	C25	1.384786
C20	H34	1.078539
C22	H35	1.081740
C22	C25	1.376488
C24	C26	1.418303
C25	H36	1.081163
C26	C29	1.367940
C28	H37	1.090176
C28	H38	1.095298
C28	C30	1.517135
C29	H39	1.082710
C30	H40	1.089446
C31	H43	1.092332
C31	H41	1.087602
C31	H42	1.087822
C32	H44	1.090062
C32	H46	1.085989
C32	H45	1.090132

Total SCF energy

	Value	Units
Total Energy	-2165.58820907	Eh
Nuclear Repulsion	3865.66646341	Eh
Electronic Energy	-6031.25467247	Eh
One Electron Energy	-10672.53504720	Eh
Two Electron Energy	4641.28037473	Eh
Potential Energy	-4323.88535074	Eh
Kinetic Energy	2158.29714167	Eh
Virial Ratio	2.00337816
Dispersion correction	-0.026760733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08989	-22.79366	1.29623
y	-13.84056	13.93723	0.09666
z	-17.24511	15.08419	-2.16091
μ [Debye]			6.40971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58820907	Eh
Final Single Point Energy	-2165.6149698
Nuclear Repulsion	3865.66646341	Eh
Dispersion correction	-0.026760733	Eh

Report data

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