isoxaflutole_CONF1_gas

Title:	isoxaflutole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376908
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_CONF1_gas
S	-0.546806	-2.465512	-0.643009
F	-4.553427	1.681696	-0.835845
F	-5.101877	-0.030261	0.344853
F	-4.671215	1.852838	1.300117
O	3.915641	1.618971	-1.145301
O	1.759077	-0.994696	1.422870
O	-1.682157	-3.028192	-1.354585
O	0.712538	-2.211421	-1.322156
N	2.844045	1.942153	-1.941136
C	4.557735	0.371040	0.785929
C	5.993082	0.199473	0.349709
C	5.635591	1.330228	1.240125
C	3.548075	0.809876	-0.166446
C	2.198116	0.580657	-0.270052
C	1.346852	-0.227224	0.582897
C	1.832911	1.332282	-1.420213
C	-0.133053	0.039378	0.465099
C	-1.071034	-0.893103	0.035381
C	-0.585080	1.286219	0.878174
C	-2.421652	-0.588571	-0.007980
C	-2.855646	0.660482	0.411147
C	-1.934031	1.595758	0.858885
C	-0.249138	-3.496201	0.783419
C	-4.305280	1.037453	0.307893
H	4.181308	-0.328802	1.517754
H	6.238392	0.415657	-0.681239
H	6.521140	-0.647215	0.766615
H	5.912580	1.282702	2.284630
H	5.631593	2.328464	0.823333
H	0.861385	1.421795	-1.882406
H	0.127406	2.027862	1.216155
H	-3.118375	-1.325152	-0.385818
H	-2.255962	2.574124	1.188686
H	0.516576	-3.054006	1.413598
H	-1.179187	-3.623506	1.332401
H	0.086290	-4.460881	0.403134

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	1.790949
S1	O7	1.453262
S1	C23	1.784831
S1	O8	1.453186
F2	C24	1.335950
F3	C24	1.332646
F4	C24	1.335391
O5	C13	1.322080
O5	N9	1.373360
O6	C15	1.210164
N9	C16	1.290618
C10	H25	1.080298
C10	C11	1.509948
C10	C13	1.455681
C10	C12	1.512650
C11	H27	1.081451
C11	H26	1.081557
C11	C12	1.482986
C12	H28	1.081653
C12	H29	1.081761
C13	C14	1.373195
C14	C16	1.421684
C14	C15	1.450808
C15	C17	1.508334
C16	H30	1.079582
C17	C19	1.389090
C17	C18	1.390679
C18	C20	1.385204
C19	H31	1.082544
C19	C22	1.384144
C20	H32	1.082006
C20	C21	1.387138
C21	C22	1.387294
C21	C24	1.501402
C22	H33	1.081484
C23	H34	1.085808
C23	H36	1.089833
C23	H35	1.087464

Total SCF energy

	Value	Units
Total Energy	-1632.26837192	Eh
Nuclear Repulsion	2303.62984752	Eh
Electronic Energy	-3935.89821943	Eh
One Electron Energy	-6821.15976963	Eh
Two Electron Energy	2885.26155019	Eh
Potential Energy	-3259.03144210	Eh
Kinetic Energy	1626.76307018	Eh
Virial Ratio	2.00338421
Dispersion correction	-0.018682682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.72982	-34.92232	0.80749
y	-6.08010	6.46371	0.38360
z	6.83647	-4.96089	1.87558
μ [Debye]			5.28118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26837192	Eh
Final Single Point Energy	-1632.2870546
Nuclear Repulsion	2303.62984752	Eh
Dispersion correction	-0.018682682	Eh

Report data

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