pyroxsulam_CONF30_gas

Title:	pyroxsulam_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429197
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_CONF30_gas
S	1.776884	1.383651	1.529601
F	3.942863	-1.041942	1.567462
F	2.056314	-2.071581	1.256186
F	3.762032	-2.560580	0.073252
O	1.546833	2.850517	-0.932587
O	1.804794	0.308655	2.479984
O	2.497422	2.609332	1.760943
O	-1.234191	-2.851164	0.028913
O	-5.468373	-1.138759	-1.178135
N	0.184498	1.834360	1.318939
N	-1.777841	-0.683695	0.194242
N	-0.583369	-0.299459	0.682881
N	-1.989017	1.472964	0.482711
N	2.262348	1.317174	-2.439661
N	-3.869402	0.270715	-0.384841
C	2.219249	0.764044	-0.099805
C	2.740373	-0.496349	-0.380539
C	2.018728	1.641144	-1.189840
C	-0.786303	0.988203	0.836045
C	-2.626146	0.396460	0.076173
C	2.996355	-0.821886	-1.710183
C	3.110678	-1.542040	0.660940
C	-2.158048	-1.936625	-0.142768
C	2.732863	0.109082	-2.691307
C	-3.434167	-2.092339	-0.614616
C	-4.246152	-0.933512	-0.712935
C	1.350201	3.742700	-2.020212
C	-1.562768	-4.195595	-0.264990
C	-6.328199	-0.015207	-1.297542
H	0.023916	2.820111	1.170085
H	3.401978	-1.780488	-1.988717
H	2.918940	-0.126729	-3.732566
H	-3.826739	-3.053437	-0.906705
H	0.982745	4.663743	-1.576240
H	0.617024	3.358141	-2.729371
H	2.281568	3.938803	-2.551012
H	-0.673786	-4.777123	-0.040958
H	-1.820457	-4.323965	-1.318691
H	-2.388432	-4.549738	0.355791
H	-5.925731	0.727293	-1.986920
H	-6.497263	0.466109	-0.334165
H	-7.266620	-0.403841	-1.683951

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	N10	1.668296
S1	C16	1.798489
S1	O7	1.440482
S1	O6	1.435139
F2	C22	1.328312
F3	C22	1.321520
F4	C22	1.344270
O5	C18	1.323422
O5	C27	1.420416
O8	C28	1.414863
O8	C23	1.311247
O9	C26	1.323768
O9	C29	1.419834
N10	H30	1.009777
N10	C19	1.375363
N11	C20	1.378512
N11	N12	1.346540
N11	C23	1.352023
N12	C19	1.312522
N13	C20	1.315320
N13	C19	1.344009
N14	C18	1.313910
N14	C24	1.320680
N15	C20	1.331928
N15	C26	1.303744
C16	C18	1.413396
C16	C17	1.392470
C17	C21	1.392643
C17	C22	1.521602
C21	H31	1.077511
C21	C24	1.377945
C23	C25	1.369440
C24	H32	1.083721
C25	H33	1.078489
C25	C26	1.418403
C27	H34	1.086488
C27	H35	1.090110
C27	H36	1.089793
C28	H39	1.092020
C28	H37	1.085658
C28	H38	1.092322
C29	H40	1.090197
C29	H41	1.090111
C29	H42	1.086730

Total SCF energy

	Value	Units
Total Energy	-1943.81707319	Eh
Nuclear Repulsion	3312.11936367	Eh
Electronic Energy	-5255.93643686	Eh
One Electron Energy	-9259.63423852	Eh
Two Electron Energy	4003.69780167	Eh
Potential Energy	-3881.06051514	Eh
Kinetic Energy	1937.24344195	Eh
Virial Ratio	2.00339329
Dispersion correction	-0.022081047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.97858	26.31406	-1.66452
y	3.19892	-4.64488	-1.44596
z	-19.04563	16.41438	-2.63125
μ [Debye]			8.72579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81707319	Eh
Final Single Point Energy	-1943.83915423
Nuclear Repulsion	3312.11936367	Eh
Dispersion correction	-0.022081047	Eh

Report data

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