methiozolin_CONF11_octanol

Title:	methiozolin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375033
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_CONF11_octanol
S	3.115838	1.003781	-0.819671
F	-3.305494	-1.418908	1.107145
F	-0.585157	-0.565339	-2.606309
O	-1.207942	1.058767	1.410215
O	-2.308938	1.399337	-1.427859
N	-0.016027	0.400314	1.483789
C	-1.091040	2.231698	0.564898
C	0.240165	2.020664	-0.156483
C	-2.305522	2.303437	-0.353971
C	0.807722	0.885356	0.637423
C	-1.068412	3.453080	1.469991
C	2.138081	0.351149	0.448214
C	2.792791	-0.659248	1.117719
C	-2.932092	0.151038	-1.237886
C	-1.996878	-0.935614	-0.775694
C	4.087813	-0.883842	0.577829
C	2.253774	-1.426421	2.279491
C	4.393696	-0.067609	-0.467876
C	-2.220949	-1.691244	0.365059
C	-0.849167	-1.257360	-1.487516
C	-1.386179	-2.708519	0.781926
C	0.028930	-2.254678	-1.114303
C	-0.255233	-2.984901	0.029514
H	0.873090	2.909635	-0.115391
H	0.130659	1.747717	-1.208799
H	-2.320617	3.303318	-0.796269
H	-3.218337	2.209946	0.249021
H	-0.927485	4.362212	0.884387
H	-2.001916	3.553254	2.027081
H	-0.249943	3.390435	2.188842
H	-3.352376	-0.134455	-2.205769
H	-3.777342	0.239366	-0.550481
H	4.764233	-1.636121	0.960394
H	2.925131	-2.243426	2.541880
H	2.143852	-0.790522	3.160573
H	1.270580	-1.847020	2.072410
H	5.305671	-0.041672	-1.045169
H	-1.612222	-3.267286	1.680455
H	0.910610	-2.456991	-1.707902
H	0.414398	-3.775969	0.338858

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	1.704276
S1	C12	1.729008
F2	C19	1.342049
F3	C20	1.341750
O4	C7	1.450515
O4	N6	1.363684
O5	C9	1.403796
O5	C14	1.408070
N6	C10	1.276779
C7	C11	1.520355
C7	C9	1.524609
C7	C8	1.528736
C8	H24	1.092040
C8	C10	1.497108
C8	H25	1.092639
C9	H26	1.093443
C9	H27	1.097985
C10	C12	1.446040
C11	H30	1.091129
C11	H28	1.090556
C11	H29	1.091702
C12	C13	1.377601
C13	C17	1.492919
C13	C16	1.420917
C14	H32	1.093058
C14	C15	1.506340
C14	H31	1.093134
C15	C20	1.388327
C15	C19	1.386543
C16	H33	1.081584
C16	C18	1.361359
C17	H34	1.089525
C17	H35	1.092134
C17	H36	1.089246
C18	H37	1.079647
C19	C21	1.380387
C20	C22	1.380212
C21	C23	1.386200
C21	H38	1.081975
C22	H39	1.081966
C22	C23	1.386467
C23	H40	1.081614

Solvation input


CPCM Dielectric	-0.02439666Eh
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	-1461.19104458	Eh
Nuclear Repulsion	2261.67664286	Eh
Electronic Energy	-3722.86768745	Eh
One Electron Energy	-6502.47317440	Eh
Two Electron Energy	2779.60548695	Eh
Potential Energy	-2917.34204121	Eh
Kinetic Energy	1456.15099662	Eh
Virial Ratio	2.00346121
Dispersion correction	-0.025570509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55887	-3.64609	0.91278
y	6.89225	-6.63395	0.25830
z	9.10117	-9.21338	-0.11221
μ [Debye]			2.42802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19104458	Eh
Final Single Point Energy	-1461.21661509
CPCM Dielectric	-0.02439666	Eh
Nuclear Repulsion	2261.67664286	Eh
Dispersion correction	-0.025570509	Eh

Report data

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