methiozolin_CONF58_water

Title:	methiozolin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374857
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_CONF58_water
S	3.676500	2.541874	-0.770883
F	-4.658286	0.231074	-1.266875
F	-1.596410	-3.301073	-1.139374
O	0.557326	0.129755	2.092170
O	-1.542768	0.339333	-0.834575
N	1.907325	0.278841	1.921737
C	-0.177260	0.824057	1.051624
C	0.902377	1.608656	0.303623
C	-0.795160	-0.272354	0.191171
C	2.141991	1.074095	0.949119
C	-1.220274	1.703930	1.709598
C	3.480241	1.430855	0.539244
C	4.698290	1.018519	1.034192
C	-2.028554	-0.565348	-1.803541
C	-3.080857	-1.492923	-1.256170
C	5.774861	1.623528	0.332657
C	4.901514	0.061599	2.161545
C	5.375038	2.465631	-0.659713
C	-4.369544	-1.047739	-0.990929
C	-2.831020	-2.819666	-0.935392
C	-5.363867	-1.848994	-0.469822
C	-3.784212	-3.670091	-0.409348
C	-5.056658	-3.170671	-0.180592
H	0.819115	2.688551	0.454529
H	0.887970	1.429770	-0.773326
H	-1.428599	-0.909427	0.822284
H	0.000577	-0.902091	-0.230552
H	-1.932721	1.112123	2.286419
H	-0.747003	2.424019	2.377826
H	-1.778282	2.266740	0.962472
H	-1.207108	-1.142494	-2.238433
H	-2.447801	0.040812	-2.606845
H	6.812778	1.430615	0.566108
H	4.438317	-0.904856	1.960537
H	5.964205	-0.104433	2.331175
H	4.467844	0.433207	3.090334
H	5.994167	3.040786	-1.331171
H	-6.353165	-1.449351	-0.292599
H	-3.534051	-4.697223	-0.181406
H	-5.819161	-3.818139	0.229660

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	1.703879
S1	C12	1.728963
F2	C19	1.339732
F3	C20	1.340755
O4	N6	1.368858
O4	C7	1.450658
O5	C9	1.408983
O5	C14	1.411854
N6	C10	1.278078
C7	C8	1.529940
C7	C9	1.524564
C7	C11	1.514921
C8	C10	1.496350
C8	H24	1.093562
C8	H25	1.091800
C9	H26	1.097912
C9	H27	1.098916
C10	C12	1.444364
C11	H29	1.090432
C11	H30	1.089186
C11	H28	1.091118
C12	C13	1.377911
C13	C17	1.492622
C13	C16	1.420279
C14	H32	1.090181
C14	H31	1.094076
C14	C15	1.505773
C15	C19	1.388977
C15	C20	1.387647
C16	H33	1.081197
C16	C18	1.361541
C17	H34	1.090409
C17	H35	1.088877
C17	H36	1.090326
C18	H37	1.079342
C19	C21	1.379217
C20	C22	1.381492
C21	C23	1.387394
C21	H38	1.081588
C22	C23	1.385954
C22	H39	1.081452
C23	H40	1.081172

Solvation input


CPCM Dielectric	-0.02827254Eh
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	-1461.18542745	Eh
Nuclear Repulsion	2032.80858578	Eh
Electronic Energy	-3493.99401323	Eh
One Electron Energy	-6043.84950304	Eh
Two Electron Energy	2549.85548981	Eh
Potential Energy	-2917.33139315	Eh
Kinetic Energy	1456.14596570	Eh
Virial Ratio	2.00346082
Dispersion correction	-0.018767239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69352	-9.98388	-0.29036
y	3.71976	-3.87637	-0.15662
z	9.12674	-10.11283	-0.98608
μ [Debye]			2.64297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18542745	Eh
Final Single Point Energy	-1461.20419469
CPCM Dielectric	-0.02827254	Eh
Nuclear Repulsion	2032.80858578	Eh
Dispersion correction	-0.018767239	Eh

Report data

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