methiozolin_CONF51_octanol

Title:	methiozolin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374959
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_CONF51_octanol
S	3.402937	0.785918	-0.901378
F	-0.866725	-0.825681	-2.454220
F	-4.700524	-1.741195	0.079200
O	-0.244935	1.768141	2.181776
O	-2.155170	1.132690	-0.808172
N	1.034475	1.289957	2.204221
C	-0.683869	2.013302	0.822121
C	0.573180	1.774289	-0.018702
C	-1.767412	0.977361	0.534884
C	1.522247	1.274155	1.024820
C	-1.203606	3.434563	0.738574
C	2.868122	0.830107	0.742734
C	3.858022	0.411459	1.604491
C	-3.173849	0.266022	-1.241379
C	-2.795761	-1.193652	-1.175341
C	5.042074	0.061244	0.902142
C	3.736903	0.328261	3.090129
C	4.942639	0.214465	-0.446817
C	-1.638935	-1.682198	-1.771744
C	-3.561160	-2.138497	-0.505776
C	-1.241967	-3.001455	-1.703297
C	-3.220249	-3.474380	-0.414368
C	-2.046527	-3.897694	-1.015464
H	0.948613	2.689112	-0.485357
H	0.421155	1.045681	-0.816987
H	-2.619488	1.125892	1.213037
H	-1.366419	-0.027440	0.725771
H	-1.528184	3.668798	-0.274329
H	-2.052804	3.586867	1.405624
H	-0.423983	4.147610	1.007918
H	-3.389390	0.546832	-2.274249
H	-4.091733	0.436383	-0.670513
H	5.938149	-0.291932	1.394164
H	4.679232	0.006964	3.531670
H	3.470472	1.290390	3.529159
H	2.965036	-0.379904	3.395002
H	5.696576	0.018383	-1.194411
H	-0.325527	-3.319885	-2.182124
H	-3.860142	-4.164285	0.119481
H	-1.756378	-4.937540	-0.951531

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	1.729475
S1	C18	1.704073
F2	C19	1.340038
F3	C20	1.340968
O4	C7	1.449631
O4	N6	1.366036
O5	C14	1.405876
O5	C9	1.406514
N6	C10	1.276385
C7	C8	1.531105
C7	C9	1.526350
C7	C11	1.515615
C8	H24	1.093443
C8	H25	1.091439
C8	C10	1.496596
C9	H27	1.098571
C9	H26	1.099084
C10	C12	1.445037
C11	H28	1.089123
C11	H29	1.090545
C11	H30	1.090318
C12	C13	1.377604
C13	C17	1.492887
C13	C16	1.420536
C14	H31	1.091848
C14	H32	1.094268
C14	C15	1.509291
C15	C19	1.390187
C15	C20	1.388123
C16	H33	1.081559
C16	C18	1.361269
C17	H36	1.090974
C17	H34	1.089116
C17	H35	1.090608
C18	H37	1.079706
C19	C21	1.379387
C20	C22	1.381723
C21	C23	1.386966
C21	H38	1.081913
C22	H39	1.081863
C22	C23	1.384967
C23	H40	1.081459

Solvation input


CPCM Dielectric	-0.02314537Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19337843	Eh
Nuclear Repulsion	2090.83184431	Eh
Electronic Energy	-3552.02522274	Eh
One Electron Energy	-6159.76901808	Eh
Two Electron Energy	2607.74379534	Eh
Potential Energy	-2917.33240099	Eh
Kinetic Energy	1456.13902256	Eh
Virial Ratio	2.00347107
Dispersion correction	-0.019434503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70662	-7.42028	0.28634
y	7.48087	-8.51806	-1.03719
z	9.25351	-10.29679	-1.04327
μ [Debye]			3.80946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19337843	Eh
Final Single Point Energy	-1461.21281294
CPCM Dielectric	-0.02314537	Eh
Nuclear Repulsion	2090.83184431	Eh
Dispersion correction	-0.019434503	Eh

Report data

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