methiozolin_CONF40_gas

Title:	methiozolin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375061
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_CONF40_gas
S	3.214579	0.799189	-0.989076
F	-0.937311	-0.546152	-2.579701
F	-4.239509	-1.977761	0.405672
O	-0.270739	1.919109	2.231197
O	-2.255761	1.173221	-0.673652
N	0.964747	1.348031	2.194305
C	-0.767574	2.133542	0.893913
C	0.466555	1.946732	0.008577
C	-1.797351	1.033952	0.644443
C	1.410367	1.331811	0.998181
C	-1.377751	3.518799	0.817457
C	2.711617	0.801562	0.662246
C	3.679765	0.274194	1.485561
C	-3.182908	0.208567	-1.085902
C	-2.620914	-1.191563	-1.092762
C	4.823843	-0.125049	0.746732
C	3.562783	0.132469	2.967427
C	4.715904	0.097705	-0.591511
C	-1.494969	-1.510453	-1.842540
C	-3.160119	-2.227731	-0.344597
C	-0.929022	-2.768666	-1.863907
C	-2.638057	-3.507710	-0.334984
C	-1.515386	-3.768339	-1.102494
H	0.865318	2.892987	-0.370625
H	0.274779	1.311345	-0.857413
H	-2.621225	1.125742	1.367078
H	-1.326757	0.053937	0.809167
H	-2.208282	3.623488	1.516492
H	-0.635006	4.279475	1.057727
H	-1.755263	3.714071	-0.185108
H	-3.479887	0.490140	-2.097865
H	-4.086456	0.240529	-0.467752
H	5.698954	-0.563384	1.205676
H	2.721000	-0.502555	3.243268
H	4.470793	-0.300399	3.384978
H	3.387856	1.094685	3.448390
H	5.442962	-0.115703	-1.358388
H	-0.050337	-2.957533	-2.464610
H	-3.102182	-4.277230	0.265847
H	-1.088791	-4.761808	-1.106178

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	1.726222
S1	C18	1.704146
F2	C19	1.335764
F3	C20	1.338085
O4	C7	1.442621
O4	N6	1.361586
O5	C14	1.400039
O5	C9	1.402466
N6	C10	1.276539
C7	C8	1.530292
C7	C9	1.527015
C7	C11	1.515618
C8	C10	1.499408
C8	H24	1.094625
C8	H25	1.091070
C9	H27	1.099555
C9	H26	1.099725
C10	C12	1.444738
C11	H30	1.088937
C11	H28	1.090592
C11	H29	1.089967
C12	C13	1.375963
C13	C17	1.493217
C13	C16	1.419217
C14	H31	1.091581
C14	H32	1.095231
C14	C15	1.508724
C15	C20	1.387133
C15	C19	1.389824
C16	H33	1.081012
C16	C18	1.360943
C17	H34	1.089928
C17	H35	1.089131
C17	H36	1.089855
C18	H37	1.078080
C19	C21	1.379802
C20	C22	1.382385
C21	C23	1.386693
C21	H38	1.081019
C22	H39	1.081005
C22	C23	1.384698
C23	H40	1.081193

Total SCF energy

	Value	Units
Total Energy	-1461.17383821	Eh
Nuclear Repulsion	2113.73930451	Eh
Electronic Energy	-3574.91314272	Eh
One Electron Energy	-6204.88731219	Eh
Two Electron Energy	2629.97416947	Eh
Potential Energy	-2917.36328663	Eh
Kinetic Energy	1456.18944842	Eh
Virial Ratio	2.00342290
Dispersion correction	-0.019819735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89879	-6.77268	0.12611
y	7.05391	-7.85836	-0.80445
z	8.94105	-9.73251	-0.79146
μ [Debye]			2.88630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17383821	Eh
Final Single Point Energy	-1461.19365794
Nuclear Repulsion	2113.73930451	Eh
Dispersion correction	-0.019819735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License