penoxsulam_CONF68_gas

Title:	penoxsulam_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429740
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_CONF68_gas
S	-1.600886	1.170010	-1.056936
F	-4.574232	-1.194409	1.564812
F	-4.425071	0.139194	-0.094242
F	-3.330949	-1.732328	-0.082965
F	2.276931	5.156378	1.146552
F	2.169092	3.595596	-0.383288
O	0.007288	2.493709	0.859960
O	-2.324155	0.134633	-1.738567
O	-1.853803	2.568781	-1.300900
O	0.226176	-4.177245	0.333125
O	4.533824	-1.275113	-1.153435
N	0.016170	0.961602	-1.419520
N	2.311810	-1.453497	-0.863514
N	0.138845	-1.294543	-0.663828
N	2.031917	-0.197085	-1.251236
N	3.655419	-3.258778	-0.387773
C	-1.672988	0.878699	0.722799
C	-2.566221	0.003535	1.351526
C	-0.760229	1.604896	1.504601
C	-2.461576	-0.198744	2.722590
C	0.723793	-0.174413	-1.116200
C	-0.663020	1.381754	2.871654
C	-3.718834	-0.700829	0.655134
C	1.161219	-2.109042	-0.510081
C	-1.505686	0.466204	3.466483
C	1.280262	-3.452831	-0.074538
C	3.533333	-2.042288	-0.789062
C	0.883854	3.333180	1.563226
C	2.548009	-3.960185	-0.047179
C	1.444681	4.285733	0.530138
C	-0.855302	-4.291594	-0.584885
C	5.831838	-1.851357	-1.105773
H	0.555988	1.810957	-1.509412
H	-3.134071	-0.874245	3.226402
H	0.059773	1.913479	3.474672
H	-1.431624	0.283208	4.529566
H	0.359168	3.909252	2.333674
H	1.699023	2.772901	2.036209
H	2.710414	-4.979755	0.279285
H	0.665382	4.843090	0.005175
H	-1.582946	-4.951203	-0.118304
H	-0.526170	-4.739757	-1.526364
H	-1.323631	-3.329831	-0.788815
H	6.508905	-1.073110	-1.445185
H	6.095672	-2.156047	-0.093008
H	5.907103	-2.718882	-1.761363

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	O8	1.435181
S1	C17	1.804859
S1	N12	1.670261
S1	O9	1.442236
F2	C23	1.342699
F3	C23	1.328899
F4	C23	1.326362
F5	C30	1.353007
F6	C30	1.354772
O7	C19	1.339639
O7	C28	1.402734
O10	C26	1.342409
O10	C31	1.423170
O11	C32	1.420975
O11	C27	1.312367
N12	C21	1.372320
N12	H33	1.010390
N13	C24	1.370589
N13	C27	1.358063
N13	N15	1.344336
N14	C24	1.316167
N14	C21	1.342198
N15	C21	1.315271
N16	C29	1.354375
N16	C27	1.286773
C17	C19	1.404174
C17	C18	1.399670
C18	C20	1.389850
C18	C23	1.519739
C19	C22	1.388552
C20	H34	1.078136
C20	C25	1.381759
C22	H35	1.081107
C22	C25	1.379181
C24	C26	1.417617
C25	H36	1.081258
C26	C29	1.365774
C28	C30	1.512995
C28	H38	1.096415
C28	H37	1.095785
C29	H39	1.082810
C30	H40	1.092493
C31	H42	1.093417
C31	H43	1.088994
C31	H41	1.087312
C32	H44	1.085951
C32	H46	1.089983
C32	H45	1.090017

Total SCF energy

	Value	Units
Total Energy	-2165.59143411	Eh
Nuclear Repulsion	3889.55947784	Eh
Electronic Energy	-6055.15091195	Eh
One Electron Energy	-10720.09860697	Eh
Two Electron Energy	4664.94769502	Eh
Potential Energy	-4323.88655404	Eh
Kinetic Energy	2158.29511993	Eh
Virial Ratio	2.00338059
Dispersion correction	-0.026307536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.33949	-21.54961	1.78987
y	-13.98807	13.76831	-0.21975
z	5.41100	-3.41985	1.99115
μ [Debye]			6.82823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.59143411	Eh
Final Single Point Energy	-2165.61774164
Nuclear Repulsion	3889.55947784	Eh
Dispersion correction	-0.026307536	Eh

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