methiozolin_CONF33_water

Title:	methiozolin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374867
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_CONF33_water
S	3.952296	1.920992	-0.167131
F	-1.337999	-1.938298	-2.332403
F	-4.219580	-0.256557	0.950845
O	-0.591965	0.464102	0.815840
O	-2.704732	1.356454	-1.098648
N	0.684257	-0.019355	0.855047
C	-0.641197	1.754415	0.153382
C	0.833171	2.112606	-0.050795
C	-1.317599	1.595386	-1.205483
C	1.499015	0.848634	0.389632
C	-1.377199	2.716261	1.063893
C	2.923590	0.619904	0.321102
C	3.649389	-0.517969	0.597634
C	-3.173377	0.127678	-1.613384
C	-2.810169	-1.043866	-0.741951
C	5.040693	-0.304157	0.406028
C	3.081799	-1.825512	1.041536
C	5.348846	0.958792	0.001915
C	-1.889850	-2.012445	-1.111642
C	-3.333252	-1.174869	0.538088
C	-1.502860	-3.051240	-0.286154
C	-2.988769	-2.189228	1.405540
C	-2.060912	-3.129460	0.979583
H	1.149140	2.963047	0.559277
H	1.066638	2.356888	-1.090559
H	-0.808074	0.811046	-1.777504
H	-1.172459	2.531581	-1.755677
H	-1.464023	3.693939	0.588601
H	-2.381952	2.365377	1.298472
H	-0.835083	2.847305	2.000777
H	-2.814210	-0.031917	-2.633156
H	-4.258429	0.220801	-1.678499
H	5.783172	-1.073377	0.567669
H	3.862228	-2.583888	1.081863
H	2.633063	-1.755019	2.033193
H	2.301028	-2.178528	0.367334
H	6.325409	1.367663	-0.209076
H	-0.779359	-3.779618	-0.626699
H	-3.431567	-2.241842	2.390983
H	-1.771349	-3.932454	1.643260

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	1.704335
S1	C12	1.728999
F2	C19	1.341751
F3	C20	1.341358
O4	C7	1.451269
O4	N6	1.365288
O5	C9	1.411609
O5	C14	1.412258
N6	C10	1.278220
C7	C8	1.530931
C7	C11	1.515215
C7	C9	1.526212
C8	H25	1.093293
C8	C10	1.494975
C8	H24	1.093286
C9	H26	1.096364
C9	H27	1.095555
C10	C12	1.444447
C11	H30	1.090327
C11	H28	1.090548
C11	H29	1.089805
C12	C13	1.377683
C13	C17	1.492942
C13	C16	1.420618
C14	H31	1.092889
C14	H32	1.090986
C14	C15	1.504603
C15	C19	1.386291
C15	C20	1.388984
C16	H33	1.081250
C16	C18	1.361362
C17	H34	1.088958
C17	H35	1.090741
C17	H36	1.090308
C18	H37	1.079522
C19	C21	1.382131
C20	C22	1.378429
C21	C23	1.385507
C21	H38	1.081646
C22	C23	1.387946
C22	H39	1.081636
C23	H40	1.081255

Solvation input


CPCM Dielectric	-0.03227738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18267675	Eh
Nuclear Repulsion	2151.83247755	Eh
Electronic Energy	-3613.01515430	Eh
One Electron Energy	-6283.00939793	Eh
Two Electron Energy	2669.99424363	Eh
Potential Energy	-2917.32851195	Eh
Kinetic Energy	1456.14583520	Eh
Virial Ratio	2.00345902
Dispersion correction	-0.021567566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31779	-6.80973	1.50806
y	3.65074	-3.44004	0.21070
z	3.81998	-4.38168	-0.56170
μ [Debye]			4.12536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18267675	Eh
Final Single Point Energy	-1461.20424432
CPCM Dielectric	-0.03227738	Eh
Nuclear Repulsion	2151.83247755	Eh
Dispersion correction	-0.021567566	Eh

Report data

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