pyroxsulam_CONF6_gas

Title:	pyroxsulam_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF6_gas
S	1.834228	1.307341	-1.104910
F	4.256995	-2.086409	0.777961
F	2.773668	-2.119106	-0.759112
F	4.249192	-0.526916	-0.683084
O	0.711508	2.570847	1.282695
O	2.628694	2.507099	-1.175450
O	2.025421	0.187446	-1.986084
O	-1.855638	-2.930611	-0.467014
O	-5.937403	-0.785617	0.019900
N	0.262691	1.821077	-1.305057
N	-2.027094	-0.591565	-0.631900
N	-0.742973	-0.268346	-0.902216
N	-2.037925	1.590287	-0.858584
N	1.107682	0.960642	2.831065
N	-4.117787	0.513525	-0.396954
C	1.887339	0.674646	0.578334
C	2.548382	-0.492782	0.950603
C	1.231098	1.396732	1.597586
C	-0.831064	1.033710	-1.026711
C	-2.811230	0.550419	-0.617027
C	2.429333	-0.932030	2.266466
C	3.455501	-1.304925	0.040327
C	-2.556089	-1.824093	-0.429689
C	1.677599	-0.187285	3.150749
C	-3.907131	-1.876676	-0.197387
C	-4.638092	-0.671059	-0.199637
C	-0.049970	3.263134	2.263051
C	-0.425718	-3.006028	-0.457402
C	-6.718175	0.399650	0.011392
H	0.119320	2.811008	-1.163436
H	2.919604	-1.828994	2.609842
H	1.546594	-0.520888	4.173225
H	-4.390286	-2.826222	-0.027123
H	0.555345	3.521374	3.131222
H	-0.907159	2.675416	2.590520
H	-0.396320	4.168981	1.773951
H	-0.212587	-4.067503	-0.366562
H	-0.001588	-2.476311	0.393601
H	0.008975	-2.615614	-1.372544
H	-6.665261	0.909529	-0.950748
H	-6.401491	1.097016	0.787409
H	-7.739326	0.079876	0.200998

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	O7	1.437772
S1	C16	1.799009
S1	O6	1.440684
S1	N10	1.665446
F2	C22	1.340602
F3	C22	1.329244
F4	C22	1.326110
O5	C18	1.321997
O5	C27	1.421340
O8	C28	1.431940
O8	C23	1.310117
O9	C26	1.322698
O9	C29	1.419343
N10	H30	1.010235
N10	C19	1.376126
N11	C23	1.356411
N11	N12	1.351484
N11	C20	1.385358
N12	C19	1.310957
N13	C20	1.318209
N13	C19	1.339611
N14	C18	1.314107
N14	C24	1.320886
N15	C20	1.325475
N15	C26	1.308774
C16	C18	1.411005
C16	C17	1.392282
C17	C21	1.392339
C17	C22	1.520212
C21	H31	1.078340
C21	C24	1.379023
C23	C25	1.371876
C24	H32	1.083471
C25	H33	1.078919
C25	C26	1.409901
C27	H36	1.086156
C27	H35	1.089689
C27	H34	1.089410
C28	H38	1.088436
C28	H37	1.086465
C28	H39	1.085756
C29	H42	1.086718
C29	H41	1.090326
C29	H40	1.090179

Total SCF energy

	Value	Units
Total Energy	-1943.81394174	Eh
Nuclear Repulsion	3335.30958263	Eh
Electronic Energy	-5279.12352438	Eh
One Electron Energy	-9305.02478849	Eh
Two Electron Energy	4025.90126412	Eh
Potential Energy	-3881.06432618	Eh
Kinetic Energy	1937.25038443	Eh
Virial Ratio	2.00338808
Dispersion correction	-0.024303285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.85877	29.36846	-1.49032
y	5.29811	-6.03650	-0.73839
z	11.56687	-9.49603	2.07084
μ [Debye]			6.75115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81394174	Eh
Final Single Point Energy	-1943.83824503
Nuclear Repulsion	3335.30958263	Eh
Dispersion correction	-0.024303285	Eh

Report data

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