methiozolin_CONF17_gas

Title:	methiozolin_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF17_gas
S	2.881218	0.439612	-0.995749
F	-2.899444	-1.483618	1.218647
F	-0.905937	-0.370448	-2.865150
O	-1.263139	1.238029	1.411233
O	-2.466969	1.464058	-1.406533
N	-0.125185	0.503631	1.514838
C	-1.084122	2.320015	0.472073
C	0.196156	1.943642	-0.277434
C	-2.337244	2.417652	-0.395861
C	0.703431	0.842502	0.605865
C	-0.919275	3.604088	1.274531
C	1.974399	0.175484	0.446714
C	2.591962	-0.731384	1.274941
C	-2.997493	0.204095	-1.072808
C	-1.941027	-0.841004	-0.817682
C	3.806337	-1.202815	0.709124
C	2.070598	-1.178387	2.601072
C	4.086771	-0.664169	-0.508787
C	-1.920894	-1.631129	0.321035
C	-0.912272	-1.069105	-1.723987
C	-0.934800	-2.564482	0.578401
C	0.108442	-1.971037	-1.506047
C	0.089667	-2.717928	-0.338806
H	0.900009	2.776913	-0.337795
H	0.017174	1.593773	-1.296827
H	-2.316184	3.386350	-0.902775
H	-3.214558	2.425923	0.267582
H	-0.080669	3.522090	1.966800
H	-0.728493	4.452209	0.615753
H	-1.813439	3.823274	1.859894
H	-3.609379	-0.105241	-1.924192
H	-3.665594	0.271959	-0.210053
H	4.449674	-1.917805	1.202895
H	1.159642	-1.766423	2.490357
H	2.811117	-1.783905	3.122201
H	1.810219	-0.332188	3.236065
H	4.945259	-0.850764	-1.133804
H	-0.967190	-3.142198	1.491499
H	0.900362	-2.079080	-2.233437
H	0.884681	-3.424347	-0.144736

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	1.705527
S1	C12	1.724176
F2	C19	1.336049
F3	C20	1.338064
O4	N6	1.358313
O4	C7	1.443871
O5	C9	1.395574
O5	C14	1.407244
N6	C10	1.275802
C7	C11	1.523140
C7	C9	1.527468
C7	C8	1.530532
C8	C10	1.500018
C8	H24	1.092425
C8	H25	1.092522
C9	H26	1.093518
C9	H27	1.099957
C10	C12	1.444161
C11	H28	1.090514
C11	H29	1.090732
C11	H30	1.090973
C12	C13	1.374683
C13	C16	1.420247
C13	C17	1.493404
C14	H32	1.093303
C14	C15	1.507794
C14	H31	1.093137
C15	C20	1.389876
C15	C19	1.386138
C16	H33	1.081158
C16	C18	1.360915
C17	H35	1.089310
C17	H34	1.089901
C17	H36	1.089526
C18	H37	1.078177
C19	C21	1.381943
C20	C22	1.379433
C21	H38	1.080996
C21	C23	1.383599
C22	C23	1.385875
C22	H39	1.080697
C23	H40	1.081082

Total SCF energy

	Value	Units
Total Energy	-1461.16835957	Eh
Nuclear Repulsion	2291.86893477	Eh
Electronic Energy	-3753.03729433	Eh
One Electron Energy	-6561.64928022	Eh
Two Electron Energy	2808.61198589	Eh
Potential Energy	-2917.37924946	Eh
Kinetic Energy	1456.21088989	Eh
Virial Ratio	2.00340436
Dispersion correction	-0.026951181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14801	-4.43060	0.71741
y	8.20583	-8.01875	0.18708
z	9.72060	-9.73492	-0.01432
μ [Debye]			1.88484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16835957	Eh
Final Single Point Energy	-1461.19531075
Nuclear Repulsion	2291.86893477	Eh
Dispersion correction	-0.026951181	Eh

Report data

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