methiozolin_CONF120_gas

Title:	methiozolin_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375107
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_CONF120_gas
S	3.556709	0.360027	-0.847369
F	-5.105942	-0.882657	-0.579077
F	-0.810356	-2.722962	-0.706728
O	0.217057	2.577976	1.923917
O	-1.817429	0.106471	0.273303
N	1.535510	2.239372	1.958719
C	-0.431541	1.963292	0.791433
C	0.730306	1.497325	-0.087308
C	-1.216644	0.777170	1.347096
C	1.866196	1.637154	0.882668
C	-1.336183	2.986817	0.135284
C	3.214073	1.182660	0.631119
C	4.339677	1.305433	1.413193
C	-2.551183	-1.024473	0.664864
C	-2.943767	-1.780349	-0.568404
C	5.470622	0.722666	0.784235
C	4.386602	1.960856	2.754447
C	5.200650	0.181717	-0.435069
C	-4.194488	-1.669038	-1.157931
C	-2.033971	-2.596969	-1.227371
C	-4.548409	-2.340446	-2.312978
C	-2.334802	-3.289757	-2.382359
C	-3.605170	-3.152378	-2.920157
H	0.886669	2.139417	-0.959885
H	0.597488	0.478886	-0.456814
H	-1.965656	1.140737	2.065881
H	-0.536203	0.108657	1.897042
H	-0.759354	3.846100	-0.206356
H	-1.845351	2.551838	-0.723330
H	-2.095999	3.344589	0.831147
H	-3.438807	-0.738415	1.240588
H	-1.950535	-1.670873	1.317902
H	6.454334	0.712527	1.232214
H	3.729818	1.460573	3.466269
H	5.399593	1.946519	3.154271
H	4.050264	2.996283	2.706508
H	5.883912	-0.314363	-1.105267
H	-5.540964	-2.222305	-2.724525
H	-1.588751	-3.918513	-2.847642
H	-3.862641	-3.685133	-3.825065

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	1.726282
S1	C18	1.704209
F2	C19	1.335745
F3	C20	1.335731
O4	N6	1.361684
O4	C7	1.442580
O5	C14	1.403834
O5	C9	1.401360
N6	C10	1.276678
C7	C8	1.529444
C7	C9	1.527100
C7	C11	1.515425
C8	H24	1.094588
C8	C10	1.500217
C8	H25	1.091510
C9	H26	1.099933
C9	H27	1.101068
C10	C12	1.444512
C11	H28	1.089870
C11	H29	1.088888
C11	H30	1.090663
C12	C13	1.376117
C13	C16	1.419240
C13	C17	1.493567
C14	H31	1.095976
C14	H32	1.097757
C14	C15	1.498806
C15	C19	1.387168
C15	C20	1.388825
C16	H33	1.080961
C16	C18	1.360960
C17	H34	1.090110
C17	H35	1.089135
C17	H36	1.089739
C18	H37	1.078011
C19	C21	1.382093
C20	C22	1.380019
C21	C23	1.384774
C21	H38	1.080969
C22	C23	1.386339
C22	H39	1.080932
C23	H40	1.081193

Total SCF energy

	Value	Units
Total Energy	-1461.17485765	Eh
Nuclear Repulsion	2040.28543127	Eh
Electronic Energy	-3501.46028892	Eh
One Electron Energy	-6057.95045479	Eh
Two Electron Energy	2556.49016586	Eh
Potential Energy	-2917.35809845	Eh
Kinetic Energy	1456.18324080	Eh
Virial Ratio	2.00342788
Dispersion correction	-0.018097051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52306	-8.70859	-0.18553
y	10.80582	-11.71501	-0.90920
z	6.18326	-7.10294	-0.91968
μ [Debye]			3.32079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17485765	Eh
Final Single Point Energy	-1461.1929547
Nuclear Repulsion	2040.28543127	Eh
Dispersion correction	-0.018097051	Eh

Report data

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