penoxsulam_CONF62_gas

Title:	penoxsulam_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429744
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_CONF62_gas
S	-2.558783	-0.149000	0.423159
F	-3.895617	1.442263	-1.851029
F	-2.744486	2.524878	-3.281819
F	-2.359519	0.443343	-3.023848
F	2.250253	1.517169	2.408080
F	1.900236	1.366960	4.562275
O	-0.713441	1.229307	2.136830
O	-3.454528	0.236310	1.484648
O	-3.015520	-0.802613	-0.769455
O	3.741083	-1.906339	1.694857
O	1.242026	-2.023977	-3.083178
N	-1.452932	-1.193012	1.135835
N	1.230355	-1.799861	-0.846590
N	0.879383	-1.548227	1.293684
N	-0.092845	-1.603407	-0.751520
N	3.221746	-2.198159	-1.921770
C	-1.559328	1.284748	-0.042516
C	-1.652602	1.907822	-1.295164
C	-0.680188	1.805750	0.923569
C	-0.814975	2.975631	-1.585716
C	-0.237181	-1.454668	0.543905
C	0.164322	2.861915	0.602500
C	-2.672742	1.548357	-2.362897
C	1.807735	-1.773187	0.390064
C	0.094295	3.430921	-0.650244
C	3.211048	-1.960019	0.467952
C	1.952368	-2.017570	-1.981506
C	0.029060	1.704060	3.235188
C	3.854771	-2.167439	-0.719424
C	1.391155	1.039314	3.345339
C	5.135064	-2.065261	1.802761
C	1.936587	-2.273799	-4.296087
H	-1.400895	-1.094041	2.139411
H	-0.869668	3.467811	-2.543413
H	0.883962	3.240728	1.310834
H	0.752832	4.251915	-0.898081
H	0.126207	2.794312	3.240948
H	-0.552566	1.428246	4.116096
H	4.924702	-2.320571	-0.766073
H	1.347386	-0.045893	3.243206
H	5.463755	-3.044920	1.441878
H	5.375976	-1.982885	2.859266
H	5.678068	-1.287915	1.256208
H	1.180355	-2.244884	-5.074693
H	2.693141	-1.512442	-4.485908
H	2.418395	-3.251543	-4.284447

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	O9	1.434624
S1	C17	1.808700
S1	O8	1.441382
S1	N12	1.679516
F2	C23	1.329920
F3	C23	1.342817
F4	C23	1.325149
F5	C30	1.358252
F6	C30	1.359209
O7	C19	1.343650
O7	C28	1.408222
O10	C26	1.337578
O10	C31	1.407154
O11	C32	1.419850
O11	C27	1.310842
N12	C21	1.377278
N12	H33	1.009786
N13	C24	1.365061
N13	C27	1.362620
N13	N15	1.341078
N14	C24	1.314904
N14	C21	1.348198
N15	C21	1.311900
N16	C29	1.359154
N16	C27	1.283550
C17	C19	1.406290
C17	C18	1.402158
C18	C20	1.387896
C18	C23	1.519853
C19	C22	1.389880
C20	H34	1.078154
C20	C25	1.381727
C22	C25	1.377693
C22	H35	1.078480
C24	C26	1.417836
C25	H36	1.081261
C26	C29	1.366479
C28	H37	1.094587
C28	H38	1.091037
C28	C30	1.519646
C29	H39	1.081840
C30	H40	1.090881
C31	H42	1.086751
C31	H41	1.094535
C31	H43	1.094459
C32	H46	1.090072
C32	H44	1.085795
C32	H45	1.089986

Total SCF energy

	Value	Units
Total Energy	-2165.59032528	Eh
Nuclear Repulsion	3941.32884195	Eh
Electronic Energy	-6106.91916723	Eh
One Electron Energy	-10823.76590376	Eh
Two Electron Energy	4716.84673653	Eh
Potential Energy	-4323.88198215	Eh
Kinetic Energy	2158.29165686	Eh
Virial Ratio	2.00338169
Dispersion correction	-0.027065461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.56861	-27.25760	3.31100
y	-8.72906	9.23290	0.50383
z	2.89415	-2.64247	0.25169
μ [Debye]			8.53679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59032528	Eh
Final Single Point Energy	-2165.61739074
Nuclear Repulsion	3941.32884195	Eh
Dispersion correction	-0.027065461	Eh

Report data

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