pyroxsulam_CONF13_gas

Title:	pyroxsulam_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429203
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_CONF13_gas
S	1.845514	1.474322	0.886023
F	4.212621	-2.204675	-0.469272
F	4.265321	-0.408566	0.683402
F	2.778700	-1.942304	1.088822
O	0.631946	2.317985	-1.637914
O	2.077993	0.536596	1.950758
O	2.623260	2.676609	0.727403
O	-1.752606	-2.827817	0.815618
O	-5.845828	-0.849982	-0.195804
N	0.267453	1.994357	1.038952
N	-1.994802	-0.509592	0.694696
N	-0.719099	-0.144570	0.939912
N	-2.017397	1.677982	0.572903
N	1.018202	0.488483	-2.919889
N	-4.066548	0.517893	0.165431
C	1.856362	0.569936	-0.672017
C	2.514712	-0.640175	-0.871919
C	1.165060	1.115611	-1.774937
C	-0.813952	1.162903	0.862007
C	-2.776969	0.606657	0.465483
C	2.372321	-1.281451	-2.098390
C	3.441633	-1.293627	0.137123
C	-2.503229	-1.765679	0.633204
C	1.594528	-0.690045	-3.070944
C	-3.832113	-1.873832	0.326182
C	-4.566039	-0.688046	0.094743
C	-0.193728	2.818632	-2.681210
C	-0.738303	-2.869603	1.830086
C	-6.629236	0.314915	-0.407477
H	0.112453	2.947839	0.742241
H	2.860057	-2.220486	-2.305732
H	1.444813	-1.180408	-4.025453
H	-4.298993	-2.844984	0.271863
H	-1.039855	2.158798	-2.870104
H	0.366626	2.951518	-3.605718
H	-0.555527	3.779814	-2.328182
H	0.172650	-2.374941	1.509443
H	-0.553614	-3.926675	2.000005
H	-1.085450	-2.413519	2.757206
H	-6.258155	0.901923	-1.247645
H	-6.648103	0.952818	0.476335
H	-7.632383	-0.042058	-0.624002

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	1.440675
S1	O6	1.437719
S1	N10	1.668562
S1	C16	1.801533
F2	C22	1.338711
F3	C22	1.326731
F4	C22	1.328907
O5	C27	1.421567
O5	C18	1.322380
O8	C28	1.435166
O8	C23	1.313334
O9	C26	1.322309
O9	C29	1.419690
N10	H30	1.010540
N10	C19	1.375522
N11	N12	1.349367
N11	C23	1.356478
N11	C20	1.382149
N12	C19	1.313222
N13	C19	1.340585
N13	C20	1.317659
N14	C18	1.313686
N14	C24	1.320567
N15	C20	1.326998
N15	C26	1.307202
C16	C18	1.411415
C16	C17	1.392032
C17	C21	1.391309
C17	C22	1.518008
C21	H31	1.078269
C21	C24	1.378617
C23	C25	1.368171
C24	H32	1.083493
C25	H33	1.078918
C25	C26	1.413612
C27	H35	1.089206
C27	H36	1.086001
C27	H34	1.089492
C28	H38	1.086455
C28	H39	1.089989
C28	H37	1.085052
C29	H40	1.090028
C29	H42	1.086562
C29	H41	1.090138

Total SCF energy

	Value	Units
Total Energy	-1943.81445399	Eh
Nuclear Repulsion	3336.98294841	Eh
Electronic Energy	-5280.79740240	Eh
One Electron Energy	-9308.60840385	Eh
Two Electron Energy	4027.81100145	Eh
Potential Energy	-3881.07722588	Eh
Kinetic Energy	1937.26277188	Eh
Virial Ratio	2.00338193
Dispersion correction	-0.023841360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.21917	30.39542	-1.82375
y	3.19058	-4.28374	-1.09315
z	-9.67519	8.17533	-1.49985
μ [Debye]			6.61386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81445399	Eh
Final Single Point Energy	-1943.83829535
Nuclear Repulsion	3336.98294841	Eh
Dispersion correction	-0.023841360	Eh

Report data

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