pyroxsulam_CONF4_gas

Title:	pyroxsulam_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429196
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_CONF4_gas
S	1.942653	1.354348	-1.114863
F	3.899568	-2.252390	1.006352
F	2.659349	-2.102076	-0.721809
F	4.253232	-0.670350	-0.383189
O	0.604868	2.636005	1.121697
O	2.699112	2.579928	-1.077280
O	2.282141	0.263711	-1.986486
O	-1.797971	-2.938891	-0.963473
O	-5.683421	-0.782099	0.393690
N	0.378347	1.820232	-1.488389
N	-1.906518	-0.602522	-0.816899
N	-0.664701	-0.281992	-1.240206
N	-1.857920	1.587672	-0.776149
N	0.745558	1.013177	2.698321
N	-3.894733	0.512553	-0.148192
C	1.792057	0.699670	0.557969
C	2.343201	-0.502066	0.997860
C	1.040893	1.446358	1.492640
C	-0.708433	1.027911	-1.181785
C	-2.632792	0.544967	-0.554447
C	2.047151	-0.932257	2.288463
C	3.292358	-1.376955	0.193881
C	-2.451428	-1.838832	-0.677521
C	1.226525	-0.155450	3.079506
C	-3.753121	-1.888318	-0.254476
C	-4.429433	-0.672988	-0.010683
C	-0.336843	3.304096	1.953360
C	-0.376787	-3.066664	-0.831005
C	-6.398923	0.413164	0.668291
H	0.210163	2.803962	-1.326273
H	2.447279	-1.851791	2.684361
H	0.958029	-0.484089	4.076511
H	-4.241624	-2.840667	-0.117624
H	0.084098	3.530625	2.931710
H	-1.241951	2.710483	2.077147
H	-0.579061	4.225773	1.432711
H	-0.025988	-2.649787	0.112574
H	0.146719	-2.587995	-1.651992
H	-0.192321	-4.137339	-0.840174
H	-6.476442	1.047618	-0.214535
H	-5.928955	0.988719	1.466154
H	-7.390254	0.096271	0.980588

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	1.436826
S1	C16	1.802678
S1	O6	1.440725
S1	N10	1.674402
F2	C22	1.339851
F3	C22	1.328529
F4	C22	1.324983
O5	C18	1.320218
O5	C27	1.422965
O8	C23	1.311070
O8	C28	1.433052
O9	C26	1.322085
O9	C29	1.419860
N10	H30	1.011085
N10	C19	1.379445
N11	C23	1.358240
N11	N12	1.350569
N11	C20	1.383144
N12	C19	1.311934
N13	C20	1.317882
N13	C19	1.341340
N14	C18	1.314738
N14	C24	1.319970
N15	C20	1.326118
N15	C26	1.307792
C16	C18	1.412586
C16	C17	1.393353
C17	C22	1.520760
C17	C21	1.392252
C21	H31	1.078137
C21	C24	1.379350
C23	C25	1.369606
C24	H32	1.083565
C25	H33	1.079042
C25	C26	1.412041
C27	H36	1.085925
C27	H35	1.089459
C27	H34	1.088887
C28	H37	1.089581
C28	H39	1.086488
C28	H38	1.084989
C29	H42	1.086595
C29	H41	1.090284
C29	H40	1.089919

Total SCF energy

	Value	Units
Total Energy	-1943.81316062	Eh
Nuclear Repulsion	3363.95402085	Eh
Electronic Energy	-5307.76718147	Eh
One Electron Energy	-9362.20518925	Eh
Two Electron Energy	4054.43800778	Eh
Potential Energy	-3881.06637131	Eh
Kinetic Energy	1937.25321069	Eh
Virial Ratio	2.00338621
Dispersion correction	-0.025218410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.03836	29.21153	-1.82683
y	5.51484	-6.31582	-0.80098
z	10.92995	-8.94388	1.98606
μ [Debye]			7.15475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81316062	Eh
Final Single Point Energy	-1943.83837903
Nuclear Repulsion	3363.95402085	Eh
Dispersion correction	-0.025218410	Eh

Report data

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