methiozolin_CONF56_water

Title:	methiozolin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374858
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_CONF56_water
S	4.314721	1.387393	-0.833008
F	-3.314027	-3.341508	-0.004977
F	-3.487690	0.714511	-2.335876
O	0.415340	0.259601	1.864117
O	-1.024475	-0.609344	-1.328976
N	1.768032	0.405215	2.006081
C	0.002173	0.508163	0.495483
C	1.307084	0.852705	-0.227379
C	-0.621161	-0.793961	0.008912
C	2.296260	0.730578	0.888794
C	-0.996035	1.649867	0.496407
C	3.713737	0.959226	0.731492
C	4.730898	0.893979	1.658694
C	-1.958763	-1.562234	-1.787518
C	-3.328496	-1.327714	-1.204426
C	5.988548	1.194996	1.071158
C	4.571081	0.556112	3.103878
C	5.916409	1.478745	-0.258485
C	-3.948921	-2.204949	-0.326803
C	-4.037341	-0.166176	-1.487854
C	-5.188391	-1.970118	0.237602
C	-5.275518	0.123437	-0.954511
C	-5.846169	-0.793686	-0.083222
H	1.299887	1.862962	-0.643869
H	1.540368	0.165997	-1.044355
H	-1.471555	-1.040843	0.657084
H	0.103979	-1.615191	0.085136
H	-0.556244	2.543411	0.940775
H	-1.295189	1.902281	-0.519947
H	-1.895561	1.390095	1.056833
H	-1.620749	-2.579843	-1.573460
H	-1.992835	-1.465946	-2.873380
H	6.914511	1.197570	1.629392
H	3.902739	1.253063	3.610340
H	4.152330	-0.441040	3.243034
H	5.534980	0.588006	3.609183
H	6.723915	1.735696	-0.927168
H	-5.624720	-2.690809	0.915815
H	-5.781387	1.043336	-1.215170
H	-6.815531	-0.587459	0.349087

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	1.729789
S1	C18	1.704062
F2	C19	1.341055
F3	C20	1.340473
O4	N6	1.367894
O4	C7	1.451085
O5	C14	1.411083
O5	C9	1.409500
N6	C10	1.277973
C7	C8	1.531023
C7	C11	1.516545
C7	C9	1.523425
C8	H24	1.092765
C8	H25	1.092446
C8	C10	1.496404
C9	H26	1.097382
C9	H27	1.098206
C10	C12	1.444391
C11	H28	1.090550
C11	H29	1.089120
C11	H30	1.091195
C12	C13	1.377889
C13	C16	1.420385
C13	C17	1.492733
C14	H32	1.090655
C14	H31	1.093436
C14	C15	1.507038
C15	C19	1.387332
C15	C20	1.389951
C16	H33	1.081221
C16	C18	1.361495
C17	H36	1.088784
C17	H35	1.090426
C17	H34	1.090379
C18	H37	1.079457
C19	C21	1.382022
C20	C22	1.378917
C21	C23	1.385493
C21	H38	1.081550
C22	C23	1.387769
C22	H39	1.081693
C23	H40	1.081242

Solvation input


CPCM Dielectric	-0.02811573Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18451563	Eh
Nuclear Repulsion	2035.49204662	Eh
Electronic Energy	-3496.67656225	Eh
One Electron Energy	-6049.22666315	Eh
Two Electron Energy	2552.55010090	Eh
Potential Energy	-2917.32165416	Eh
Kinetic Energy	1456.13713853	Eh
Virial Ratio	2.00346628
Dispersion correction	-0.019305661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30670	-9.72459	-0.41789
y	5.47192	-5.42313	0.04880
z	9.00929	-9.79679	-0.78750
μ [Debye]			2.26942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18451563	Eh
Final Single Point Energy	-1461.20382129
CPCM Dielectric	-0.02811573	Eh
Nuclear Repulsion	2035.49204662	Eh
Dispersion correction	-0.019305661	Eh

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