methiozolin_CONF198_octanol

Title:	methiozolin_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375000
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_CONF198_octanol
S	3.571824	0.777733	-1.007069
F	-4.680507	-1.726029	0.640527
F	-0.604018	-1.963053	-1.653331
O	-0.125735	1.938722	1.948956
O	-0.982179	-0.441223	0.756328
N	1.189451	1.589021	2.020404
C	-0.604969	1.898609	0.579373
C	0.661055	1.623137	-0.238622
C	-1.624512	0.776768	0.481832
C	1.663346	1.398302	0.850769
C	-1.250720	3.232474	0.257712
C	3.040912	1.029174	0.619801
C	4.067329	0.834014	1.517753
C	-1.835919	-1.556189	0.838304
C	-2.598319	-1.815822	-0.437321
C	5.274681	0.481988	0.857164
C	3.961245	0.970100	3.000666
C	5.157187	0.414535	-0.497163
C	-3.983882	-1.865645	-0.496775
C	-1.943811	-1.980777	-1.652311
C	-4.692019	-2.056679	-1.667773
C	-2.597618	-2.164248	-2.852847
C	-3.984531	-2.199635	-2.849693
H	0.946351	2.477624	-0.858228
H	0.566217	0.760332	-0.900779
H	-2.057594	0.789961	-0.526851
H	-2.446506	0.960534	1.187985
H	-1.612349	3.241208	-0.770987
H	-2.098679	3.436753	0.913106
H	-0.531800	4.045444	0.364667
H	-2.534309	-1.445966	1.673694
H	-1.196720	-2.409483	1.072655
H	6.199199	0.285632	1.382920
H	3.208493	0.300076	3.416940
H	4.915345	0.739693	3.472801
H	3.677678	1.981969	3.294287
H	5.922239	0.168875	-1.218243
H	-5.773320	-2.088675	-1.651012
H	-2.034115	-2.278526	-3.769280
H	-4.518651	-2.343030	-3.779079

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	1.704492
S1	C12	1.729681
F2	C19	1.340983
F3	C20	1.339911
O4	C7	1.451562
O4	N6	1.362758
O5	C14	1.406677
O5	C9	1.404080
N6	C10	1.276321
C7	C8	1.532259
C7	C11	1.516462
C7	C9	1.519049
C8	C10	1.497301
C8	H24	1.093368
C8	H25	1.091732
C9	H26	1.097805
C9	H27	1.099134
C10	C12	1.444746
C11	H28	1.090446
C11	H29	1.091011
C11	H30	1.090507
C12	C13	1.377656
C13	C17	1.492918
C13	C16	1.420563
C14	H31	1.094429
C14	C15	1.508603
C14	H32	1.091607
C15	C20	1.389889
C15	C19	1.387733
C16	C18	1.361086
C16	H33	1.081531
C17	H36	1.091101
C17	H35	1.089177
C17	H34	1.090345
C18	H37	1.079634
C19	C21	1.381734
C20	C22	1.379279
C21	C23	1.384886
C21	H38	1.081904
C22	C23	1.387368
C22	H39	1.081871
C23	H40	1.081483

Solvation input


CPCM Dielectric	-0.02730851Eh
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	-1461.19436235	Eh
Nuclear Repulsion	2084.93500959	Eh
Electronic Energy	-3546.12937194	Eh
One Electron Energy	-6148.50381211	Eh
Two Electron Energy	2602.37444017	Eh
Potential Energy	-2917.33809208	Eh
Kinetic Energy	1456.14372973	Eh
Virial Ratio	2.00346850
Dispersion correction	-0.019195227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45122	-6.14929	-0.69807
y	11.59994	-11.80470	-0.20476
z	3.98954	-6.11590	-2.12635
μ [Debye]			5.71232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19436235	Eh
Final Single Point Energy	-1461.21355758
CPCM Dielectric	-0.02730851	Eh
Nuclear Repulsion	2084.93500959	Eh
Dispersion correction	-0.019195227	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License