isoxaflutole_CONF4_gas

Title:	isoxaflutole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376903
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F3NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
isoxaflutole_CONF4_gas
S	-0.302716	-2.287062	-0.767038
F	-5.054024	-0.212261	-0.377633
F	-4.959953	0.961759	1.425667
F	-4.674619	1.903921	-0.484359
O	3.928903	1.806715	-0.900619
O	1.691245	-0.800023	1.591121
O	-1.309685	-2.845137	-1.653771
O	1.016514	-1.928568	-1.259922
N	2.855458	2.286157	-1.610853
C	4.548340	0.301503	0.846620
C	5.870607	-0.111682	0.240192
C	5.827793	1.026972	1.189264
C	3.537527	0.936392	0.014020
C	2.170166	0.818759	-0.048310
C	1.301836	-0.029664	0.742295
C	1.821661	1.699727	-1.107779
C	-0.180880	0.155197	0.533388
C	-1.001192	-0.807592	-0.041044
C	-0.767165	1.324323	1.005072
C	-2.368471	-0.614197	-0.161515
C	-2.938384	0.550841	0.322612
C	-2.133555	1.520398	0.908301
C	-0.121636	-3.398384	0.617410
C	-4.415875	0.795491	0.215946
H	4.133195	-0.353019	1.598704
H	6.031012	0.099388	-0.808411
H	6.274591	-1.057999	0.573085
H	6.204456	0.884510	2.193125
H	5.966311	2.025724	0.797656
H	0.843825	1.907615	-1.515499
H	-0.148120	2.090027	1.455560
H	-2.969514	-1.370174	-0.648025
H	-2.563538	2.438222	1.287926
H	-1.101507	-3.609009	1.039593
H	0.314162	-4.317289	0.225997
H	0.535098	-2.958777	1.362782

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	1.453179
S1	C23	1.784523
S1	C18	1.789907
S1	O8	1.453210
F2	C24	1.332342
F3	C24	1.336821
F4	C24	1.336410
O5	C13	1.321818
O5	N9	1.373529
O6	C15	1.210619
N9	C16	1.290628
C10	H25	1.079988
C10	C11	1.512239
C10	C13	1.455352
C10	C12	1.510202
C11	H26	1.081595
C11	H27	1.081451
C11	C12	1.482938
C12	H29	1.081688
C12	H28	1.081623
C13	C14	1.373826
C14	C16	1.421279
C14	C15	1.448749
C15	C17	1.508729
C16	H30	1.079637
C17	C19	1.390349
C17	C18	1.389189
C18	C20	1.386134
C19	H31	1.082801
C19	C22	1.383774
C20	H32	1.081409
C20	C21	1.384375
C21	C22	1.389540
C21	C24	1.501403
C22	H33	1.082313
C23	H36	1.086339
C23	H35	1.089730
C23	H34	1.087542

Total SCF energy

	Value	Units
Total Energy	-1632.26860702	Eh
Nuclear Repulsion	2308.24439516	Eh
Electronic Energy	-3940.51300218	Eh
One Electron Energy	-6830.44592756	Eh
Two Electron Energy	2889.93292539	Eh
Potential Energy	-3259.02959272	Eh
Kinetic Energy	1626.76098571	Eh
Virial Ratio	2.00338564
Dispersion correction	-0.018777461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.91835	-35.30321	0.61514
y	-6.26843	6.42135	0.15292
z	6.57722	-4.80657	1.77064
μ [Debye]			4.78031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26860702	Eh
Final Single Point Energy	-1632.28738448
Nuclear Repulsion	2308.24439516	Eh
Dispersion correction	-0.018777461	Eh

Report data

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