methiozolin_CONF37_gas

Title:	methiozolin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375065
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_CONF37_gas
S	3.356987	1.260561	-0.792813
F	0.070430	-1.453434	0.022998
F	-4.447943	-1.663478	-1.155987
O	-0.728839	1.894744	1.785631
O	-2.027994	0.823511	-0.671828
N	0.481032	1.282490	1.887404
C	-0.849180	2.607211	0.532657
C	0.432846	2.245720	-0.223607
C	-2.116933	2.125972	-0.170855
C	1.153562	1.444302	0.816374
C	-0.946973	4.091708	0.845683
C	2.467641	0.874145	0.634373
C	3.167725	0.015188	1.448720
C	-2.428089	-0.208793	0.205501
C	-2.204398	-1.504714	-0.511906
C	4.431701	-0.309924	0.890619
C	2.670739	-0.530637	2.746660
C	4.669107	0.286229	-0.309506
C	-0.938407	-2.068905	-0.598843
C	-3.212379	-2.172034	-1.191034
C	-0.674177	-3.233912	-1.290847
C	-3.004354	-3.342226	-1.895919
C	-1.723121	-3.866671	-1.939543
H	1.000949	3.128626	-0.527726
H	0.250765	1.644507	-1.117387
H	-2.298786	2.780218	-1.029210
H	-2.972967	2.247132	0.508249
H	-0.068051	4.426543	1.396877
H	-1.011211	4.678249	-0.071853
H	-1.826029	4.314182	1.452077
H	-3.484671	-0.098617	0.472741
H	-1.862940	-0.200210	1.138962
H	5.137882	-0.970104	1.374344
H	2.468760	0.261755	3.466684
H	1.732712	-1.070142	2.613294
H	3.400244	-1.212548	3.181739
H	5.546888	0.200062	-0.929393
H	0.331108	-3.630209	-1.320493
H	-3.829626	-3.824168	-2.401068
H	-1.538539	-4.780150	-2.487841

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	1.704279
S1	C12	1.725431
F2	C19	1.335381
F3	C20	1.336591
O4	C7	1.446387
O4	N6	1.359780
O5	C9	1.398316
O5	C14	1.412598
N6	C10	1.274984
C7	C11	1.520289
C7	C9	1.527651
C7	C8	1.531732
C8	C10	1.497753
C8	H24	1.093047
C8	H25	1.092453
C9	H27	1.099389
C9	H26	1.094478
C10	C12	1.443955
C11	H30	1.090847
C11	H29	1.090885
C11	H28	1.090153
C12	C13	1.375168
C13	C17	1.493174
C13	C16	1.419440
C14	H31	1.095409
C14	H32	1.091245
C14	C15	1.498039
C15	C19	1.388741
C15	C20	1.386563
C16	H33	1.080981
C16	C18	1.360904
C17	H34	1.089548
C17	H35	1.090297
C17	H36	1.089254
C18	H37	1.078046
C19	C21	1.380554
C20	C22	1.381842
C21	H38	1.080985
C21	C23	1.386172
C22	C23	1.385101
C22	H39	1.080980
C23	H40	1.081270

Total SCF energy

	Value	Units
Total Energy	-1461.17257769	Eh
Nuclear Repulsion	2145.77016121	Eh
Electronic Energy	-3606.94273890	Eh
One Electron Energy	-6269.43953568	Eh
Two Electron Energy	2662.49679678	Eh
Potential Energy	-2917.37111721	Eh
Kinetic Energy	1456.19853952	Eh
Virial Ratio	2.00341577
Dispersion correction	-0.020700501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88562	-4.61147	0.27415
y	9.97121	-10.08098	-0.10977
z	6.34295	-7.02750	-0.68456
μ [Debye]			1.89501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17257769	Eh
Final Single Point Energy	-1461.19327819
Nuclear Repulsion	2145.77016121	Eh
Dispersion correction	-0.020700501	Eh

Report data

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