penoxsulam_CONF256_gas

Title:	penoxsulam_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429758
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_CONF256_gas
S	-2.071262	-1.183734	0.517921
F	-3.923542	1.883050	-2.316273
F	-3.227152	-0.115665	-2.135609
F	-4.817820	0.594443	-0.860976
F	2.292349	0.756753	4.431369
F	0.674956	2.229590	4.409334
O	-0.738745	0.537463	2.594903
O	-1.378413	-1.760259	1.635463
O	-3.415239	-1.591349	0.195508
O	3.393372	0.382198	0.948015
O	2.942072	-2.434344	-3.626838
N	-1.190656	-1.510929	-0.868227
N	2.055502	-1.482632	-1.791027
N	0.904448	-0.671690	-0.118020
N	0.794196	-1.876557	-2.032999
N	4.317243	-1.310889	-2.165397
C	-2.006129	0.619301	0.574964
C	-2.665439	1.420579	-0.384076
C	-1.246651	1.241729	1.574512
C	-2.477099	2.792821	-0.361476
C	0.161209	-1.362901	-0.999845
C	-1.070537	2.625416	1.563354
C	-3.658945	0.922276	-1.420764
C	2.111393	-0.766645	-0.629974
C	-1.668201	3.389536	0.593610
C	3.379643	-0.296147	-0.205413
C	3.164801	-1.737183	-2.537622
C	0.661865	0.510751	2.784534
C	4.437463	-0.600356	-1.014403
C	0.960327	0.915334	4.207295
C	4.641932	0.770601	1.470338
C	4.072661	-2.736524	-4.432925
H	-1.690876	-1.973722	-1.612766
H	-2.972374	3.422795	-1.082766
H	-0.485996	3.084857	2.348393
H	-1.537741	4.463129	0.590856
H	1.016541	-0.505473	2.608992
H	1.187020	1.168172	2.088176
H	5.444948	-0.287504	-0.774091
H	0.408511	0.331197	4.946639
H	4.439596	1.232535	2.432922
H	5.146944	1.495491	0.825048
H	5.302102	-0.088433	1.622632
H	4.807004	-3.325902	-3.883911
H	3.688732	-3.312492	-5.269608
H	4.554971	-1.829807	-4.798502

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	1.805113
S1	O9	1.440963
S1	O8	1.435730
S1	N12	1.674494
F2	C23	1.339789
F3	C23	1.332205
F4	C23	1.328092
F5	C30	1.360015
F6	C30	1.359972
O7	C28	1.413641
O7	C19	1.339835
O10	C31	1.408041
O10	C26	1.338184
O11	C27	1.312263
O11	C32	1.421028
N12	H33	1.009324
N12	C21	1.366300
N13	N15	1.343362
N13	C27	1.361156
N13	C24	1.365213
N14	C24	1.314469
N14	C21	1.344542
N15	C21	1.316025
N16	C27	1.283901
N16	C29	1.357975
C17	C18	1.412973
C17	C19	1.401185
C18	C20	1.385291
C18	C23	1.519895
C19	C22	1.394894
C20	H34	1.078158
C20	C25	1.386569
C22	H35	1.081231
C22	C25	1.371672
C24	C26	1.417772
C25	H36	1.081494
C26	C29	1.366013
C28	H37	1.090560
C28	H38	1.092202
C28	C30	1.508978
C29	H39	1.081967
C30	H40	1.091946
C31	H43	1.094055
C31	H42	1.094030
C31	H41	1.086688
C32	H46	1.090140
C32	H44	1.089974
C32	H45	1.085900

Total SCF energy

	Value	Units
Total Energy	-2165.58899949	Eh
Nuclear Repulsion	3861.47499856	Eh
Electronic Energy	-6027.06399806	Eh
One Electron Energy	-10664.13966616	Eh
Two Electron Energy	4637.07566811	Eh
Potential Energy	-4323.88251914	Eh
Kinetic Energy	2158.29351965	Eh
Virial Ratio	2.00338021
Dispersion correction	-0.026899621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82220	-33.07933	2.74286
y	-1.15250	2.25935	1.10685
z	-3.67023	2.87547	-0.79477
μ [Debye]			7.78474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58899949	Eh
Final Single Point Energy	-2165.61589911
Nuclear Repulsion	3861.47499856	Eh
Dispersion correction	-0.026899621	Eh

Report data

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