isoxaflutole_CONF10_gas

Title:	isoxaflutole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376907
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_CONF10_gas
S	-0.010104	-2.524820	-0.083898
F	-4.073749	2.177814	1.119889
F	-4.784918	0.292327	0.356965
F	-3.805116	0.373149	2.265439
O	4.046685	1.479738	-0.201425
O	1.110243	-0.727673	-2.787038
O	1.427566	-2.304307	-0.032559
O	-0.702793	-3.188639	1.007504
N	4.518329	1.332786	-1.482072
C	2.168707	1.043216	1.211803
C	2.944912	1.384105	2.452881
C	1.976427	2.371863	1.908509
C	2.820422	0.992707	-0.093474
C	2.434508	0.506014	-1.314805
C	1.201012	-0.126575	-1.741277
C	3.572998	0.742153	-2.132575
C	-0.041771	0.108729	-0.922052
C	-0.744230	-0.903830	-0.273362
C	-0.568111	1.391636	-0.902622
C	-1.939360	-0.649612	0.372803
C	-2.468528	0.634873	0.356681
C	-1.776557	1.655938	-0.274746
C	-0.415614	-3.390108	-1.589333
C	-3.788812	0.877597	1.029301
H	1.375554	0.318150	1.328858
H	4.001354	1.593773	2.357854
H	2.678575	0.836702	3.346503
H	1.033836	2.523920	2.417102
H	2.370089	3.254193	1.420971
H	3.702937	0.502796	-3.176765
H	-0.029652	2.197597	-1.384908
H	-2.439340	-1.450950	0.902141
H	-2.163664	2.665205	-0.281799
H	0.037592	-4.378188	-1.512905
H	-1.496212	-3.487333	-1.665203
H	-0.013602	-2.856609	-2.445829

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	C18	1.789538
S1	O8	1.453146
S1	C23	1.783114
S1	O7	1.455389
F2	C24	1.334151
F3	C24	1.336714
F4	C24	1.335204
O5	C13	1.323848
O5	N9	1.372625
O6	C15	1.209617
N9	C16	1.290601
C10	C13	1.459805
C10	C12	1.512506
C10	C11	1.502988
C10	H25	1.080978
C11	C12	1.486597
C11	H26	1.081231
C11	H27	1.081270
C12	H28	1.081788
C12	H29	1.082206
C13	C14	1.370200
C14	C16	1.421502
C14	C15	1.450365
C15	C17	1.506986
C16	H30	1.079124
C17	C18	1.392668
C17	C19	1.386817
C18	C20	1.382205
C19	H31	1.082641
C19	C22	1.387237
C20	H32	1.082738
C20	C21	1.389309
C21	C24	1.501493
C21	C22	1.385676
C22	H33	1.080982
C23	H34	1.089743
C23	H35	1.087613
C23	H36	1.086195

Total SCF energy

	Value	Units
Total Energy	-1632.26681726	Eh
Nuclear Repulsion	2368.27945896	Eh
Electronic Energy	-4000.54627622	Eh
One Electron Energy	-6950.14684447	Eh
Two Electron Energy	2949.60056825	Eh
Potential Energy	-3259.02706413	Eh
Kinetic Energy	1626.76024687	Eh
Virial Ratio	2.00338499
Dispersion correction	-0.020594862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57577	-21.35949	-0.78372
y	-0.94858	1.79675	0.84817
z	-2.13023	1.84736	-0.28287
μ [Debye]			3.02209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26681726	Eh
Final Single Point Energy	-1632.28741212
Nuclear Repulsion	2368.27945896	Eh
Dispersion correction	-0.020594862	Eh

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