methiozolin_CONF16_octanol

Title:	methiozolin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375019
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_CONF16_octanol
S	2.999781	0.805144	-0.958367
F	-3.282445	-1.441516	1.049353
F	-0.527138	-0.514288	-2.620858
O	-1.231548	1.046221	1.420473
O	-2.292848	1.419100	-1.432809
N	-0.051133	0.367961	1.465902
C	-1.111754	2.230721	0.590537
C	0.228268	2.037779	-0.120746
C	-2.315416	2.304097	-0.342832
C	0.777911	0.868921	0.634955
C	-1.108098	3.438443	1.513254
C	2.099038	0.317786	0.434578
C	2.792274	-0.604322	1.184987
C	-2.900332	0.158493	-1.273577
C	-1.957830	-0.922602	-0.812722
C	4.054475	-0.902962	0.602968
C	2.307019	-1.232333	2.449328
C	4.297312	-0.223829	-0.551142
C	-2.185028	-1.691451	0.318478
C	-0.797019	-1.222048	-1.513155
C	-1.341904	-2.701530	0.735879
C	0.089848	-2.210781	-1.138099
C	-0.197601	-2.954835	-0.003990
H	0.870855	2.916347	-0.035894
H	0.127898	1.810236	-1.184822
H	-2.337495	3.311142	-0.768011
H	-3.234626	2.187724	0.246015
H	-0.294457	3.371619	2.237147
H	-0.971228	4.357828	0.942970
H	-2.046551	3.521191	2.064855
H	-3.299707	-0.116517	-2.253197
H	-3.758454	0.223583	-0.599873
H	4.756802	-1.600281	1.039424
H	1.532419	-1.976872	2.254467
H	3.125076	-1.733304	2.966599
H	1.873716	-0.498512	3.128982
H	5.175533	-0.271967	-1.177554
H	-1.571838	-3.271748	1.626217
H	0.982292	-2.393829	-1.721773
H	0.478817	-3.739766	0.306284

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	1.705346
S1	C12	1.728916
F2	C19	1.342002
F3	C20	1.341926
O4	C7	1.451270
O4	N6	1.362160
O5	C9	1.404200
O5	C14	1.408376
N6	C10	1.276224
C7	C11	1.519873
C7	C9	1.524914
C7	C8	1.529317
C8	H24	1.091787
C8	C10	1.496469
C8	H25	1.092752
C9	H26	1.093345
C9	H27	1.097830
C10	C12	1.445433
C11	H29	1.090516
C11	H30	1.091698
C11	H28	1.091100
C12	C13	1.376217
C13	C17	1.492792
C13	C16	1.421648
C14	H32	1.092926
C14	C15	1.506474
C14	H31	1.093063
C15	C20	1.388437
C15	C19	1.386492
C16	H33	1.081670
C16	C18	1.360941
C17	H36	1.090034
C17	H34	1.091931
C17	H35	1.089843
C18	H37	1.079806
C19	C21	1.380341
C20	C22	1.380142
C21	C23	1.386001
C21	H38	1.081998
C22	C23	1.386523
C22	H39	1.081960
C23	H40	1.081632

Solvation input


CPCM Dielectric	-0.02430068Eh
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	-1461.19109151	Eh
Nuclear Repulsion	2269.42631770	Eh
Electronic Energy	-3730.61740921	Eh
One Electron Energy	-6518.01326672	Eh
Two Electron Energy	2787.39585751	Eh
Potential Energy	-2917.34773903	Eh
Kinetic Energy	1456.15664752	Eh
Virial Ratio	2.00345735
Dispersion correction	-0.025806241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67395	-3.75508	0.91887
y	7.56241	-7.25223	0.31018
z	9.94275	-9.98605	-0.04329
μ [Debye]			2.46752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19109151	Eh
Final Single Point Energy	-1461.21689775
CPCM Dielectric	-0.02430068	Eh
Nuclear Repulsion	2269.4263177	Eh
Dispersion correction	-0.025806241	Eh

Report data

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