methiozolin_CONF4_gas

Title:	methiozolin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375062
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_CONF4_gas
S	2.992235	0.764776	-0.914653
F	-0.521253	-0.479953	-2.649075
F	-3.301492	-1.470588	0.982297
O	-1.256450	0.978438	1.430057
O	-2.333986	1.430278	-1.432273
N	-0.079839	0.300696	1.482543
C	-1.127768	2.158651	0.606999
C	0.196798	1.949197	-0.128668
C	-2.346779	2.260458	-0.308956
C	0.746804	0.786468	0.640673
C	-1.085816	3.361451	1.539288
C	2.062754	0.227398	0.436340
C	2.724674	-0.741853	1.152745
C	-2.911851	0.154173	-1.319891
C	-1.961550	-0.919266	-0.857505
C	3.993339	-1.027742	0.582874
C	2.197537	-1.413160	2.377752
C	4.270775	-0.295271	-0.530592
C	-0.791160	-1.197419	-1.551332
C	-2.193790	-1.695411	0.267901
C	0.106962	-2.172593	-1.168225
C	-1.337904	-2.694429	0.686027
C	-0.183599	-2.926045	-0.042705
H	0.848816	2.823600	-0.068491
H	0.072137	1.704874	-1.186439
H	-2.387441	3.284916	-0.690662
H	-3.252347	2.110329	0.295867
H	-0.267993	3.266303	2.254138
H	-0.935800	4.284522	0.977858
H	-2.013553	3.455451	2.105767
H	-3.274045	-0.098546	-2.319200
H	-3.787813	0.179198	-0.665255
H	4.676356	-1.755891	0.997893
H	1.287667	-1.973298	2.163795
H	2.938013	-2.097069	2.791246
H	1.933518	-0.688382	3.148394
H	5.161339	-0.324535	-1.137531
H	1.011263	-2.331871	-1.738699
H	-1.569943	-3.267387	1.572861
H	0.502990	-3.700089	0.272186

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	1.704660
S1	C12	1.725657
F2	C19	1.338898
F3	C20	1.337128
O4	C7	1.444606
O4	N6	1.358861
O5	C9	1.396855
O5	C14	1.405348
N6	C10	1.275954
C7	C11	1.522383
C7	C9	1.528177
C7	C8	1.529559
C8	H24	1.092396
C8	C10	1.498776
C8	H25	1.092755
C9	H26	1.094014
C9	H27	1.099274
C10	C12	1.444311
C11	H29	1.090765
C11	H30	1.091068
C11	H28	1.090366
C12	C13	1.375072
C13	C17	1.493040
C13	C16	1.419858
C14	H32	1.093839
C14	C15	1.506368
C14	H31	1.092552
C15	C19	1.388732
C15	C20	1.386678
C16	H33	1.081182
C16	C18	1.361356
C17	H36	1.090366
C17	H34	1.089677
C17	H35	1.089501
C18	H37	1.078117
C19	C21	1.379985
C20	C22	1.380365
C21	C23	1.385248
C21	H38	1.081004
C22	C23	1.384600
C22	H39	1.081017
C23	H40	1.081529

Total SCF energy

	Value	Units
Total Energy	-1461.16939914	Eh
Nuclear Repulsion	2279.91413287	Eh
Electronic Energy	-3741.08353201	Eh
One Electron Energy	-6537.81679416	Eh
Two Electron Energy	2796.73326215	Eh
Potential Energy	-2917.37737092	Eh
Kinetic Energy	1456.20797178	Eh
Virial Ratio	2.00340709
Dispersion correction	-0.026318689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53594	-3.94684	0.58909
y	7.02647	-6.84605	0.18042
z	9.92710	-9.89077	0.03634
μ [Debye]			1.56873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16939914	Eh
Final Single Point Energy	-1461.19571783
Nuclear Repulsion	2279.91413287	Eh
Dispersion correction	-0.026318689	Eh

Report data

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