methiozolin_CONF166_gas

Title:	methiozolin_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375096
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_CONF166_gas
S	3.938779	-0.334124	0.116795
F	-1.901325	-3.315029	0.035506
F	-4.663141	0.106112	-1.556109
O	0.332404	2.790354	1.123883
O	-1.730305	0.106046	-0.098052
N	1.603651	2.510055	1.511602
C	-0.132022	1.838589	0.141556
C	1.096444	0.971210	-0.151621
C	-1.243833	1.045469	0.820616
C	2.068143	1.524051	0.847986
C	-0.633235	2.600654	-1.071142
C	3.409753	1.024001	1.042116
C	4.397937	1.475212	1.886466
C	-2.801384	-0.655187	0.397654
C	-3.271535	-1.563584	-0.696735
C	5.578210	0.696865	1.761550
C	4.269244	2.634338	2.819067
C	5.477576	-0.307301	0.848722
C	-2.782658	-2.852475	-0.856553
C	-4.172520	-1.131699	-1.660710
C	-3.169921	-3.684419	-1.889226
C	-4.592410	-1.921441	-2.712393
C	-4.079655	-3.204701	-2.817497
H	1.465892	1.093014	-1.173699
H	0.908057	-0.095229	-0.008806
H	-2.037633	1.734241	1.146038
H	-0.849864	0.554348	1.723830
H	0.161439	3.222243	-1.484562
H	-0.966764	1.911610	-1.845693
H	-1.470816	3.249468	-0.812328
H	-3.622693	-0.005758	0.724838
H	-2.497684	-1.239906	1.273985
H	6.472785	0.885969	2.337989
H	5.201910	2.799597	3.356746
H	4.012806	3.549896	2.286460
H	3.476101	2.474721	3.549461
H	6.228468	-1.030163	0.573818
H	-2.761508	-4.682500	-1.962448
H	-5.300943	-1.535206	-3.431686
H	-4.393418	-3.839263	-3.634808

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	1.726439
S1	C18	1.704210
F2	C19	1.336590
F3	C20	1.335600
O4	N6	1.358294
O4	C7	1.444477
O5	C14	1.404425
O5	C9	1.401114
N6	C10	1.276065
C7	C11	1.517430
C7	C8	1.532132
C7	C9	1.525217
C8	H24	1.093605
C8	H25	1.092327
C8	C10	1.499682
C9	H27	1.101003
C9	H26	1.100193
C10	C12	1.444872
C11	H28	1.090319
C11	H30	1.090636
C11	H29	1.089014
C12	C13	1.375873
C13	C17	1.493278
C13	C16	1.419321
C14	H31	1.096976
C14	H32	1.096397
C14	C15	1.497970
C15	C20	1.388361
C15	C19	1.387726
C16	H33	1.080882
C16	C18	1.360783
C17	H34	1.089163
C17	H35	1.089806
C17	H36	1.089967
C18	H37	1.077933
C19	C21	1.381491
C20	C22	1.380593
C21	C23	1.385436
C21	H38	1.080892
C22	H39	1.081008
C22	C23	1.385901
C23	H40	1.081255

Total SCF energy

	Value	Units
Total Energy	-1461.17463069	Eh
Nuclear Repulsion	2018.47843157	Eh
Electronic Energy	-3479.65306226	Eh
One Electron Energy	-6014.30861443	Eh
Two Electron Energy	2534.65555217	Eh
Potential Energy	-2917.35706283	Eh
Kinetic Energy	1456.18243214	Eh
Virial Ratio	2.00342828
Dispersion correction	-0.017867026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78654	-10.02667	-0.24013
y	11.49379	-12.51633	-1.02254
z	3.90354	-4.56043	-0.65689
μ [Debye]			3.14891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17463069	Eh
Final Single Point Energy	-1461.19249771
Nuclear Repulsion	2018.47843157	Eh
Dispersion correction	-0.017867026	Eh

Report data

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