methiozolin_CONF179_gas

Title:	methiozolin_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375094
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_CONF179_gas
S	3.570532	1.143433	-1.051748
F	-4.762130	-1.230222	0.410837
F	-0.717988	-2.447669	-1.597981
O	-0.053577	1.607592	2.173132
O	-1.064530	-0.607938	0.769831
N	1.284043	1.398492	2.138730
C	-0.598638	1.719538	0.841034
C	0.608587	1.496568	-0.078935
C	-1.667385	0.650521	0.692477
C	1.698925	1.329463	0.934630
C	-1.205395	3.105120	0.690602
C	3.088665	1.111781	0.604870
C	4.157800	0.871020	1.436544
C	-1.961757	-1.683200	0.782818
C	-2.701258	-1.841658	-0.522913
C	5.360660	0.717043	0.699101
C	4.083777	0.777064	2.925203
C	5.197588	0.837873	-0.646397
C	-4.059193	-1.597035	-0.667283
C	-2.027112	-2.204188	-1.683252
C	-4.727544	-1.711539	-1.872198
C	-2.644396	-2.333082	-2.910929
C	-4.005580	-2.082251	-2.994123
H	0.793837	2.351507	-0.735177
H	0.514884	0.610442	-0.710774
H	-2.182315	0.796576	-0.268807
H	-2.421381	0.780977	1.483124
H	-2.006213	3.270597	1.412166
H	-0.448223	3.872976	0.849613
H	-1.616970	3.241853	-0.310342
H	-2.677054	-1.590032	1.607171
H	-1.363754	-2.573830	0.979036
H	6.316254	0.520048	1.164473
H	3.357295	0.029089	3.242045
H	5.054691	0.513151	3.342367
H	3.763862	1.719346	3.370143
H	5.950546	0.761657	-1.414090
H	-5.788561	-1.511168	-1.924372
H	-2.069779	-2.624679	-3.778955
H	-4.509167	-2.177996	-3.946073

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	1.725567
S1	C18	1.704402
F2	C19	1.338288
F3	C20	1.334301
O4	N6	1.354302
O4	C7	1.443644
O5	C9	1.397547
O5	C14	1.400490
N6	C10	1.275441
C7	C8	1.534096
C7	C11	1.520073
C7	C9	1.518910
C8	H24	1.093568
C8	C10	1.498024
C8	H25	1.092346
C9	H27	1.100296
C9	H26	1.100251
C10	C12	1.444820
C11	H28	1.090572
C11	H30	1.090861
C11	H29	1.090044
C12	C13	1.375753
C13	C17	1.493457
C13	C16	1.419297
C14	H31	1.095394
C14	H32	1.090564
C14	C15	1.508941
C15	C20	1.390067
C15	C19	1.387325
C16	H33	1.080989
C16	C18	1.360719
C17	H34	1.089785
C17	H35	1.089197
C17	H36	1.090052
C18	H37	1.078011
C19	C21	1.382615
C20	C22	1.380161
C21	C23	1.384693
C21	H38	1.081031
C22	C23	1.386600
C22	H39	1.081056
C23	H40	1.081192

Total SCF energy

	Value	Units
Total Energy	-1461.17299538	Eh
Nuclear Repulsion	2073.20220728	Eh
Electronic Energy	-3534.37520266	Eh
One Electron Energy	-6123.98009222	Eh
Two Electron Energy	2589.60488957	Eh
Potential Energy	-2917.36607143	Eh
Kinetic Energy	1456.19307605	Eh
Virial Ratio	2.00341982
Dispersion correction	-0.018915272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83011	-6.50690	-0.67680
y	10.87813	-10.98933	-0.11120
z	5.11368	-6.51668	-1.40300
μ [Debye]			3.96947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17299538	Eh
Final Single Point Energy	-1461.19191065
Nuclear Repulsion	2073.20220728	Eh
Dispersion correction	-0.018915272	Eh

Report data

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