pyroxsulam_CONF42_gas

Title:	pyroxsulam_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429195
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_CONF42_gas
S	1.758578	1.657575	0.953051
F	3.645240	-2.473100	0.007132
F	3.923461	-0.702534	1.165777
F	2.061968	-1.816157	1.276888
O	1.154224	2.629838	-1.685600
O	1.920307	0.776517	2.074601
O	2.491242	2.893805	0.848611
O	-1.383055	-2.724948	0.565016
O	-5.789160	-1.172887	-0.140010
N	0.150849	2.089921	0.885277
N	-1.928913	-0.552320	0.506720
N	-0.675619	-0.109085	0.721407
N	-2.124903	1.625235	0.497516
N	1.661467	0.825159	-2.958961
N	-4.103033	0.323264	0.152402
C	1.976400	0.735726	-0.577077
C	2.477819	-0.558082	-0.685584
C	1.601700	1.387795	-1.773269
C	-0.872050	1.188901	0.709819
C	-2.802903	0.505827	0.372167
C	2.538723	-1.139101	-1.949746
C	3.017767	-1.381459	0.473088
C	-2.338106	-1.837873	0.421057
C	2.111367	-0.414000	-3.040874
C	-3.671830	-2.051235	0.194975
C	-4.508913	-0.912995	0.071945
C	0.793548	3.303604	-2.883314
C	-1.730255	-4.095182	0.500737
C	-6.675748	-0.070242	-0.258697
H	-0.038307	3.038157	0.594984
H	2.917892	-2.137482	-2.094912
H	2.141374	-0.849055	-4.032960
H	-4.090932	-3.041546	0.113428
H	-0.033862	2.807634	-3.390858
H	1.634937	3.374898	-3.571878
H	0.489846	4.299817	-2.574212
H	-0.806536	-4.645915	0.649727
H	-2.151702	-4.355734	-0.472784
H	-2.438886	-4.365444	1.286357
H	-6.412032	0.569073	-1.101360
H	-6.682705	0.538858	0.645430
H	-7.660368	-0.501357	-0.418598

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	O6	1.435372
S1	O7	1.440822
S1	N10	1.666226
S1	C16	1.799595
F2	C22	1.342579
F3	C22	1.327041
F4	C22	1.322350
O5	C18	1.323099
O5	C27	1.420763
O8	C23	1.311392
O8	C28	1.414999
O9	C26	1.323443
O9	C29	1.419842
N10	H30	1.009555
N10	C19	1.374389
N11	N12	1.346586
N11	C20	1.378999
N11	C23	1.351822
N12	C19	1.312816
N13	C19	1.343540
N13	C20	1.314713
N14	C18	1.313772
N14	C24	1.320846
N15	C20	1.331151
N15	C26	1.303667
C16	C17	1.391810
C16	C18	1.412965
C17	C21	1.392623
C17	C22	1.520531
C21	H31	1.077779
C21	C24	1.378029
C23	C25	1.369473
C24	H32	1.083701
C25	H33	1.078430
C25	C26	1.418251
C27	H34	1.090043
C27	H35	1.089559
C27	H36	1.086379
C28	H39	1.091970
C28	H37	1.085708
C28	H38	1.092359
C29	H40	1.090115
C29	H42	1.086695
C29	H41	1.090182

Total SCF energy

	Value	Units
Total Energy	-1943.81694409	Eh
Nuclear Repulsion	3313.13797579	Eh
Electronic Energy	-5256.95491988	Eh
One Electron Energy	-9261.66168239	Eh
Two Electron Energy	4004.70676252	Eh
Potential Energy	-3881.07805604	Eh
Kinetic Energy	1937.26111195	Eh
Virial Ratio	2.00338407
Dispersion correction	-0.022096284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62655	28.62751	-1.99904
y	-0.00442	-1.87436	-1.87878
z	-15.43158	13.31807	-2.11350
μ [Debye]			8.80243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81694409	Eh
Final Single Point Energy	-1943.83904038
Nuclear Repulsion	3313.13797579	Eh
Dispersion correction	-0.022096284	Eh

Report data

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