pyroxsulam_CONF9_gas

Title:	pyroxsulam_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429182
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_CONF9_gas
S	1.934354	1.331365	-1.130603
F	2.549233	-2.110623	-0.556097
F	4.198712	-0.721537	-0.296064
F	3.795715	-2.222334	1.169787
O	0.597079	2.741312	1.015109
O	2.665165	2.573155	-1.151162
O	2.301482	0.209267	-1.949726
O	-1.566507	-2.999287	-0.496375
O	-5.587286	-0.913292	0.603081
N	0.361611	1.743122	-1.538490
N	-1.846581	-0.693407	-0.701089
N	-0.603047	-0.363827	-1.104501
N	-1.886567	1.490097	-0.869125
N	0.748554	1.227548	2.695633
N	-3.876481	0.392714	-0.129411
C	1.777155	0.768079	0.573181
C	2.303843	-0.417834	1.079556
C	1.036610	1.577940	1.462185
C	-0.703351	0.943184	-1.185839
C	-2.621091	0.441164	-0.557829
C	2.013120	-0.761457	2.396213
C	3.215402	-1.365825	0.318022
C	-2.324631	-1.929574	-0.406269
C	1.216696	0.078066	3.145754
C	-3.616167	-1.996332	0.036894
C	-4.345888	-0.790877	0.164696
C	-0.322235	3.471565	1.817853
C	-0.727850	-3.216593	-1.640994
C	-6.366840	0.267577	0.721185
H	0.170244	2.731296	-1.443256
H	2.392740	-1.666974	2.840991
H	0.955763	-0.181747	4.164779
H	-4.058861	-2.950140	0.278863
H	0.121315	3.765068	2.768130
H	-1.226622	2.893571	2.006130
H	-0.572419	4.355751	1.238856
H	-0.448340	-4.265088	-1.591946
H	0.157091	-2.589027	-1.618372
H	-1.278525	-3.038264	-2.565699
H	-6.481101	0.771506	-0.238838
H	-5.926568	0.970755	1.428367
H	-7.338416	-0.057127	1.083393

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	1.436958
S1	C16	1.801356
S1	O6	1.441024
S1	N10	1.676137
F2	C22	1.327625
F3	C22	1.326313
F4	C22	1.340102
O5	C27	1.422254
O5	C18	1.321552
O8	C23	1.314213
O8	C28	1.435521
O9	C26	1.322209
O9	C29	1.419896
N10	H30	1.011029
N10	C19	1.377827
N11	N12	1.348236
N11	C23	1.357777
N11	C20	1.381174
N12	C19	1.313375
N13	C20	1.317836
N13	C19	1.341425
N14	C18	1.314209
N14	C24	1.320256
N15	C20	1.327363
N15	C26	1.306801
C16	C18	1.412307
C16	C17	1.392913
C17	C22	1.519724
C17	C21	1.391468
C21	H31	1.077915
C21	C24	1.378732
C23	C25	1.367083
C24	H32	1.083513
C25	H33	1.079017
C25	C26	1.414902
C27	H34	1.088994
C27	H35	1.089698
C27	H36	1.086101
C28	H39	1.090928
C28	H37	1.086220
C28	H38	1.085114
C29	H41	1.090140
C29	H42	1.086548
C29	H40	1.090250

Total SCF energy

	Value	Units
Total Energy	-1943.81363125	Eh
Nuclear Repulsion	3360.58436679	Eh
Electronic Energy	-5304.39799803	Eh
One Electron Energy	-9355.86786608	Eh
Two Electron Energy	4051.46986805	Eh
Potential Energy	-3881.07173634	Eh
Kinetic Energy	1937.25810510	Eh
Virial Ratio	2.00338392
Dispersion correction	-0.024337742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.96624	29.87289	-2.09335
y	5.57663	-6.36193	-0.78530
z	7.12738	-5.63464	1.49275
μ [Debye]			6.83319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81363125	Eh
Final Single Point Energy	-1943.83796899
Nuclear Repulsion	3360.58436679	Eh
Dispersion correction	-0.024337742	Eh

Report data

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