methiozolin_CONF68_octanol

Title:	methiozolin_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374945
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_CONF68_octanol
S	3.619422	0.896522	-1.073580
F	-1.863833	-1.225700	-2.967775
F	-4.273782	-1.345638	1.040237
O	-0.016198	1.609018	2.099069
O	-2.087519	0.992222	-0.786242
N	1.302340	1.258587	2.087870
C	-0.503298	1.852303	0.754239
C	0.715603	1.586596	-0.135287
C	-1.620755	0.840726	0.532471
C	1.747939	1.240632	0.892155
C	-0.993473	3.285252	0.679081
C	3.121928	0.918827	0.581390
C	4.167240	0.614069	1.425530
C	-3.271234	0.283018	-1.069750
C	-3.095270	-1.210591	-0.980300
C	5.363349	0.368877	0.699784
C	4.086913	0.544384	2.914735
C	5.217649	0.485682	-0.648675
C	-2.368798	-1.912406	-1.934167
C	-3.586163	-1.969442	0.073045
C	-2.150978	-3.273508	-1.879980
C	-3.399265	-3.333953	0.182170
C	-2.675796	-3.979950	-0.807520
H	1.005921	2.462832	-0.720430
H	0.562415	0.764820	-0.839597
H	-2.426013	1.016643	1.259130
H	-1.231926	-0.171951	0.706431
H	-1.347845	3.522531	-0.323913
H	-1.815007	3.460053	1.376155
H	-0.188038	3.981739	0.917675
H	-3.561138	0.564947	-2.082526
H	-4.082423	0.605858	-0.410024
H	6.301166	0.114555	1.174921
H	5.064791	0.320118	3.339103
H	3.739061	1.483688	3.346578
H	3.392053	-0.228637	3.246649
H	5.970735	0.350759	-1.410646
H	-1.583332	-3.769321	-2.656215
H	-3.807777	-3.876113	1.024625
H	-2.516787	-5.047836	-0.742575

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	1.728272
S1	C18	1.704014
F2	C19	1.339739
F3	C20	1.340676
O4	N6	1.364357
O4	C7	1.450869
O5	C14	1.408733
O5	C9	1.407062
N6	C10	1.276172
C7	C11	1.516332
C7	C8	1.532180
C7	C9	1.523542
C8	C10	1.497012
C8	H24	1.092916
C8	H25	1.093085
C9	H27	1.098619
C9	H26	1.098827
C10	C12	1.444984
C11	H30	1.091213
C11	H28	1.089898
C11	H29	1.091506
C12	C13	1.377725
C13	C17	1.492997
C13	C16	1.420388
C14	C15	1.506596
C14	H32	1.094300
C14	H31	1.090524
C15	C19	1.389305
C15	C20	1.387936
C16	H33	1.081636
C16	C18	1.361328
C17	H36	1.091127
C17	H34	1.089325
C17	H35	1.090771
C18	H37	1.079788
C19	C21	1.379486
C20	C22	1.381568
C21	H38	1.081940
C21	C23	1.387323
C22	H39	1.081920
C22	C23	1.385715
C23	H40	1.081611

Solvation input


CPCM Dielectric	-0.02338561Eh
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	-1461.19447982	Eh
Nuclear Repulsion	2061.55960078	Eh
Electronic Energy	-3522.75408060	Eh
One Electron Energy	-6101.22367164	Eh
Two Electron Energy	2578.46959104	Eh
Potential Energy	-2917.33643982	Eh
Kinetic Energy	1456.14196000	Eh
Virial Ratio	2.00346980
Dispersion correction	-0.018925671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96108	-8.85958	0.10150
y	7.58040	-8.57963	-0.99922
z	8.53113	-9.50725	-0.97612
μ [Debye]			3.55993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19447982	Eh
Final Single Point Energy	-1461.21340549
CPCM Dielectric	-0.02338561	Eh
Nuclear Repulsion	2061.55960078	Eh
Dispersion correction	-0.018925671	Eh

Report data

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