methiozolin_CONF184_gas

Title:	methiozolin_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375091
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_CONF184_gas
S	3.682474	0.368985	-0.932933
F	-0.946388	-2.851830	-0.746805
F	-4.864632	-0.410986	-0.001331
O	-0.017225	2.146806	1.694600
O	-1.247500	-0.217832	0.826700
N	1.277262	1.777206	1.845173
C	-0.455955	1.966910	0.330972
C	0.763567	1.367143	-0.379780
C	-1.652942	1.031280	0.349093
C	1.753675	1.345034	0.743574
C	-0.852216	3.325683	-0.223243
C	3.117094	0.884935	0.614239
C	4.100482	0.779347	1.570456
C	-2.288515	-1.139762	1.003886
C	-2.873269	-1.607339	-0.305934
C	5.307064	0.275320	1.017819
C	3.938141	1.139560	3.010474
C	5.230369	0.011459	-0.314908
C	-2.145568	-2.432585	-1.155101
C	-4.117846	-1.210274	-0.772743
C	-2.606266	-2.848100	-2.388135
C	-4.627344	-1.595758	-1.999031
C	-3.856781	-2.417345	-2.804372
H	1.108729	1.988980	-1.210407
H	0.585445	0.363445	-0.772507
H	-2.060132	0.965949	-0.671152
H	-2.441397	1.463039	0.983270
H	-1.181198	3.241144	-1.259961
H	-1.662435	3.770995	0.354954
H	-0.005361	4.011638	-0.195767
H	-3.078228	-0.726054	1.640348
H	-1.857261	-1.985270	1.540364
H	6.201882	0.115206	1.603123
H	3.132621	0.571212	3.475345
H	4.857829	0.946868	3.561197
H	3.678519	2.190981	3.133060
H	6.003246	-0.375461	-0.959323
H	-1.996826	-3.494123	-3.004684
H	-5.604865	-1.255127	-2.310761
H	-4.235748	-2.728623	-3.768156

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	1.726152
S1	C18	1.704629
F2	C19	1.334356
F3	C20	1.338517
O4	N6	1.354612
O4	C7	1.443720
O5	C14	1.401807
O5	C9	1.397416
N6	C10	1.275642
C7	C11	1.520014
C7	C8	1.533663
C7	C9	1.519378
C8	C10	1.497574
C8	H24	1.093508
C8	H25	1.092415
C9	H26	1.100442
C9	H27	1.100117
C10	C12	1.444759
C11	H30	1.090162
C11	H29	1.090445
C11	H28	1.090945
C12	C13	1.375700
C13	C16	1.419609
C13	C17	1.493238
C14	H31	1.095393
C14	H32	1.090263
C14	C15	1.508706
C15	C20	1.387279
C15	C19	1.389843
C16	H33	1.081164
C16	C18	1.360759
C17	H35	1.089152
C17	H36	1.089916
C17	H34	1.089948
C18	H37	1.078108
C19	C21	1.380315
C20	C22	1.382739
C21	C23	1.386575
C21	H38	1.081155
C22	C23	1.384683
C22	H39	1.081089
C23	H40	1.081383

Total SCF energy

	Value	Units
Total Energy	-1461.17303992	Eh
Nuclear Repulsion	2074.58904680	Eh
Electronic Energy	-3535.76208672	Eh
One Electron Energy	-6126.74883847	Eh
Two Electron Energy	2590.98675175	Eh
Potential Energy	-2917.35907957	Eh
Kinetic Energy	1456.18603965	Eh
Virial Ratio	2.00342470
Dispersion correction	-0.018902396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.97388	-7.52261	-0.54873
y	11.50376	-11.90088	-0.39711
z	2.61696	-4.02885	-1.41189
μ [Debye]			3.98037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17303992	Eh
Final Single Point Energy	-1461.19194232
Nuclear Repulsion	2074.5890468	Eh
Dispersion correction	-0.018902396	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License