methiozolin_CONF158_water

Title:	methiozolin_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374910
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_CONF158_water
S	3.873321	-0.320395	0.070264
F	-2.737181	-3.402461	0.595801
F	-3.813007	0.224560	-2.156565
O	0.313537	2.823134	1.169671
O	-1.725511	0.120403	-0.079539
N	1.596444	2.533090	1.548020
C	-0.161983	1.882941	0.172836
C	1.062401	1.014593	-0.127811
C	-1.281799	1.090408	0.839260
C	2.044592	1.549275	0.866484
C	-0.654301	2.671607	-1.024982
C	3.379495	1.025036	1.038174
C	4.388201	1.430455	1.884808
C	-2.883186	-0.562792	0.350401
C	-3.270822	-1.537786	-0.720262
C	5.551711	0.631968	1.724991
C	4.309130	2.560364	2.856220
C	5.420175	-0.343295	0.783970
C	-3.176563	-2.913771	-0.572256
C	-3.714361	-1.097092	-1.961303
C	-3.515392	-3.810426	-1.567672
C	-4.062356	-1.943958	-2.992363
C	-3.958676	-3.311563	-2.781912
H	1.427261	1.142147	-1.150167
H	0.875754	-0.051183	0.018717
H	-2.098659	1.769243	1.119665
H	-0.912674	0.617402	1.759888
H	0.154981	3.256892	-1.461299
H	-1.034138	2.005451	-1.798149
H	-1.459604	3.351116	-0.743809
H	-3.702259	0.143753	0.531094
H	-2.702965	-1.078628	1.298354
H	6.455894	0.787153	2.297099
H	5.248322	2.661057	3.397006
H	4.106183	3.508430	2.357485
H	3.514493	2.411760	3.587714
H	6.153348	-1.074310	0.478743
H	-3.428456	-4.874615	-1.395212
H	-4.405347	-1.544182	-3.936957
H	-4.226557	-3.995480	-3.575189

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	C12	1.729421
S1	C18	1.703719
F2	C19	1.340236
F3	C20	1.339635
O4	N6	1.368621
O4	C7	1.450435
O5	C14	1.411317
O5	C9	1.407829
N6	C10	1.277975
C7	C11	1.516291
C7	C8	1.530860
C7	C9	1.525194
C8	H24	1.092980
C8	H25	1.091873
C8	C10	1.496398
C9	H27	1.098883
C9	H26	1.098501
C10	C12	1.444393
C11	H28	1.089894
C11	H30	1.090552
C11	H29	1.088957
C12	C13	1.377912
C13	C17	1.492176
C13	C16	1.420168
C14	H32	1.094158
C14	H31	1.096693
C14	C15	1.499064
C15	C19	1.387128
C15	C20	1.389648
C16	H33	1.081174
C16	C18	1.361602
C17	H34	1.088426
C17	H35	1.090300
C17	H36	1.090236
C18	H37	1.079393
C19	C21	1.381900
C20	C22	1.378901
C21	H38	1.081572
C21	C23	1.385548
C22	C23	1.387582
C22	H39	1.081537
C23	H40	1.081106

Solvation input


CPCM Dielectric	-0.02839362Eh
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	-1461.18490689	Eh
Nuclear Repulsion	2018.33321717	Eh
Electronic Energy	-3479.51812406	Eh
One Electron Energy	-6015.00196547	Eh
Two Electron Energy	2535.48384141	Eh
Potential Energy	-2917.32918869	Eh
Kinetic Energy	1456.14428180	Eh
Virial Ratio	2.00346162
Dispersion correction	-0.017941236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78152	-9.90942	-0.12790
y	11.44465	-13.00478	-1.56013
z	4.09230	-4.96183	-0.86953
μ [Debye]			4.55148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18490689	Eh
Final Single Point Energy	-1461.20284813
CPCM Dielectric	-0.02839362	Eh
Nuclear Repulsion	2018.33321717	Eh
Dispersion correction	-0.017941236	Eh

Report data

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