pyroxsulam_CONF11_gas

Title:	pyroxsulam_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429205
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_CONF11_gas
S	1.838498	1.145579	1.266093
F	4.308803	-0.449739	0.547572
F	2.953291	-2.144841	0.406075
F	4.400151	-1.769110	-1.125012
O	0.584220	2.667983	-0.911669
O	2.072045	-0.074513	1.989524
O	2.608693	2.341290	1.493438
O	-1.827859	-2.981222	0.082211
O	-5.901802	-0.759566	-0.313952
N	0.259290	1.590287	1.559985
N	-2.035624	-0.709073	0.577233
N	-0.752068	-0.436878	0.895244
N	-2.029003	1.431011	1.045487
N	0.991814	1.287222	-2.663500
N	-4.099092	0.445471	0.371239
C	1.865849	0.754320	-0.492213
C	2.571586	-0.313255	-1.038621
C	1.141100	1.568091	-1.388571
C	-0.829882	0.844485	1.171676
C	-2.804682	0.436287	0.665241
C	2.424940	-0.587383	-2.394974
C	3.556925	-1.174291	-0.271331
C	-2.564074	-1.899340	0.195740
C	1.601304	0.220716	-3.149352
C	-3.898259	-1.906904	-0.108675
C	-4.616772	-0.693348	-0.008443
C	-0.229416	3.446677	-1.778571
C	-0.795928	-3.297311	1.028019
C	-6.670603	0.429458	-0.209487
H	0.101415	2.588247	1.558590
H	2.944171	-1.407212	-2.865501
H	1.442772	0.013157	-4.200905
H	-4.382363	-2.823004	-0.409714
H	-1.081242	2.875036	-2.146035
H	0.338712	3.822347	-2.628907
H	-0.582694	4.277538	-1.174921
H	-0.635640	-4.366714	0.921347
H	-1.113599	-3.084016	2.048701
H	0.121716	-2.755166	0.820179
H	-7.683135	0.150014	-0.488156
H	-6.305507	1.204953	-0.883447
H	-6.664380	0.825919	0.805987

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	C16	1.801519
S1	O7	1.440351
S1	N10	1.666744
S1	O6	1.437540
F2	C22	1.326988
F3	C22	1.328616
F4	C22	1.339258
O5	C27	1.421227
O5	C18	1.321860
O8	C23	1.313533
O8	C28	1.435042
O9	C26	1.322506
O9	C29	1.419770
N10	H30	1.010372
N10	C19	1.375972
N11	N12	1.350088
N11	C23	1.357031
N11	C20	1.382406
N12	C19	1.313149
N13	C19	1.340831
N13	C20	1.317475
N14	C24	1.320971
N14	C18	1.314008
N15	C20	1.327411
N15	C26	1.307310
C16	C18	1.411007
C16	C17	1.391525
C17	C22	1.516908
C17	C21	1.391526
C21	C24	1.378581
C21	H31	1.078479
C23	C25	1.368494
C24	H32	1.083502
C25	H33	1.078990
C25	C26	1.413869
C27	H35	1.089481
C27	H36	1.086061
C27	H34	1.089684
C28	H37	1.086597
C28	H38	1.090046
C28	H39	1.085905
C29	H41	1.090371
C29	H40	1.086723
C29	H42	1.090141

Total SCF energy

	Value	Units
Total Energy	-1943.81475335	Eh
Nuclear Repulsion	3323.97254958	Eh
Electronic Energy	-5267.78730294	Eh
One Electron Energy	-9282.63131965	Eh
Two Electron Energy	4014.84401671	Eh
Potential Energy	-3881.06390526	Eh
Kinetic Energy	1937.24915190	Eh
Virial Ratio	2.00338914
Dispersion correction	-0.023462556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.96122	31.12201	-1.83921
y	5.31504	-5.93218	-0.61714
z	-7.89000	6.17088	-1.71911
μ [Debye]			6.58856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81475335	Eh
Final Single Point Energy	-1943.83821591
Nuclear Repulsion	3323.97254958	Eh
Dispersion correction	-0.023462556	Eh

Report data

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