methiozolin_CONF15_octanol

Title:	methiozolin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375021
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_CONF15_octanol
S	3.111300	0.964244	-0.863789
F	-3.318316	-1.396179	1.101237
F	-0.596600	-0.571684	-2.617875
O	-1.196758	1.061592	1.398053
O	-2.294968	1.413811	-1.431102
N	-0.009896	0.393578	1.460146
C	-1.076192	2.240140	0.560895
C	0.254285	2.030492	-0.162462
C	-2.289933	2.318828	-0.357905
C	0.816139	0.884623	0.619455
C	-1.050339	3.455160	1.473987
C	2.144615	0.347499	0.429768
C	2.805601	-0.641334	1.124303
C	-2.931179	0.171547	-1.244475
C	-2.007604	-0.925736	-0.783699
C	4.096745	-0.880683	0.581501
C	2.268987	-1.377332	2.306965
C	4.394346	-0.093493	-0.488620
C	-2.237347	-1.678606	0.357762
C	-0.865578	-1.260883	-1.498525
C	-1.414226	-2.706582	0.771744
C	0.000497	-2.269926	-1.128845
C	-0.289318	-2.997055	0.015697
H	0.892354	2.915218	-0.113399
H	0.142161	1.768019	-1.217301
H	-2.300704	3.318987	-0.799859
H	-3.203467	2.228559	0.244366
H	-0.906788	4.367679	0.894321
H	-1.983463	3.554331	2.031854
H	-0.231991	3.385555	2.192365
H	-3.353208	-0.107767	-2.213411
H	-3.776168	0.266822	-0.557779
H	4.778827	-1.617680	0.983333
H	3.000055	-2.098230	2.671858
H	2.027623	-0.699535	3.127949
H	1.352690	-1.917873	2.067156
H	5.302567	-0.082399	-1.072334
H	-1.645423	-3.263518	1.670103
H	0.876561	-2.484703	-1.726345
H	0.369590	-3.798595	0.321133

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	1.704631
S1	C12	1.728625
F2	C19	1.342019
F3	C20	1.341748
O4	C7	1.450636
O4	N6	1.363356
O5	C9	1.403864
O5	C14	1.408124
N6	C10	1.276801
C7	C11	1.520092
C7	C9	1.524320
C7	C8	1.528845
C8	H24	1.091915
C8	C10	1.496693
C8	H25	1.092771
C9	H26	1.093507
C9	H27	1.097918
C10	C12	1.445452
C11	H30	1.091149
C11	H28	1.090555
C11	H29	1.091683
C12	C13	1.377342
C13	C17	1.492762
C13	C16	1.420906
C14	H32	1.092994
C14	C15	1.506431
C14	H31	1.093143
C15	C20	1.388353
C15	C19	1.386553
C16	H33	1.081605
C16	C18	1.361394
C17	H34	1.089634
C17	H35	1.091641
C17	H36	1.090547
C18	H37	1.079681
C19	C21	1.380451
C20	C22	1.380187
C21	C23	1.386146
C21	H38	1.081979
C22	H39	1.081954
C22	C23	1.386609
C23	H40	1.081627

Solvation input


CPCM Dielectric	-0.02448112Eh
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	-1461.19138471	Eh
Nuclear Repulsion	2259.96517085	Eh
Electronic Energy	-3721.15655556	Eh
One Electron Energy	-6499.08418749	Eh
Two Electron Energy	2777.92763193	Eh
Potential Energy	-2917.34235925	Eh
Kinetic Energy	1456.15097455	Eh
Virial Ratio	2.00346146
Dispersion correction	-0.025438826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65251	-3.74937	0.90314
y	7.05612	-6.77985	0.27627
z	9.29280	-9.38722	-0.09441
μ [Debye]			2.41257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19138471	Eh
Final Single Point Energy	-1461.21682353
CPCM Dielectric	-0.02448112	Eh
Nuclear Repulsion	2259.96517085	Eh
Dispersion correction	-0.025438826	Eh

Report data

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