methiozolin_CONF219_water

Title:	methiozolin_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374885
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_CONF219_water
S	3.284217	-1.150041	0.550006
F	-4.152081	-0.781590	0.598499
F	-0.945529	-1.007327	-2.801364
O	-0.741738	0.322479	1.168764
O	-2.694664	1.541021	-0.634357
N	0.523241	-0.177425	1.010578
C	-0.766068	1.733984	0.843349
C	0.712864	2.126395	0.837396
C	-1.332917	1.906790	-0.563268
C	1.353729	0.775991	0.822587
C	-1.588124	2.444541	1.898348
C	2.760427	0.497106	0.640635
C	3.818068	1.370526	0.526498
C	-3.015681	0.541085	-1.578429
C	-2.586678	-0.831860	-1.136266
C	5.050410	0.674706	0.368975
C	3.753345	2.865992	0.559021
C	4.913992	-0.677753	0.364892
C	-3.171070	-1.441968	-0.033658
C	-1.564995	-1.547632	-1.741215
C	-2.799541	-2.681224	0.441931
C	-1.147105	-2.793034	-1.310266
C	-1.776254	-3.354646	-0.211168
H	1.008539	2.688773	1.727264
H	0.980702	2.731136	-0.030953
H	-0.720857	1.340569	-1.275351
H	-1.233655	2.963592	-0.837343
H	-2.608144	2.062849	1.947448
H	-1.133556	2.327673	2.882697
H	-1.640279	3.511102	1.677114
H	-2.592067	0.774697	-2.558211
H	-4.099911	0.569511	-1.695599
H	6.001177	1.178785	0.264004
H	3.199703	3.269237	-0.289456
H	3.278276	3.238616	1.466120
H	4.757597	3.285252	0.519377
H	5.691723	-1.419220	0.259032
H	-3.293875	-3.109362	1.303580
H	-0.347481	-3.308843	-1.824517
H	-1.466579	-4.328193	0.143529

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	1.730798
S1	C18	1.706895
F2	C19	1.340934
F3	C20	1.341486
O4	C7	1.448735
O4	N6	1.369342
O5	C14	1.412160
O5	C9	1.411806
N6	C10	1.278301
C7	C8	1.530118
C7	C9	1.526352
C7	C11	1.514493
C8	H24	1.093416
C8	H25	1.091549
C8	C10	1.494830
C9	H27	1.096267
C9	H26	1.096488
C10	C12	1.445573
C11	H29	1.090520
C11	H30	1.090512
C11	H28	1.090202
C12	C13	1.376406
C13	C17	1.497219
C13	C16	1.423954
C14	H31	1.092701
C14	H32	1.090913
C14	C15	1.504835
C15	C19	1.389061
C15	C20	1.386409
C16	H33	1.081237
C16	C18	1.359328
C17	H35	1.089664
C17	H34	1.090431
C17	H36	1.088978
C18	H37	1.079743
C19	C21	1.378395
C20	C22	1.382525
C21	H38	1.081715
C21	C23	1.388219
C22	C23	1.385371
C22	H39	1.081624
C23	H40	1.081435

Solvation input


CPCM Dielectric	-0.03768583Eh
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	-1461.18365475	Eh
Nuclear Repulsion	2160.20155065	Eh
Electronic Energy	-3621.38520540	Eh
One Electron Energy	-6300.01674488	Eh
Two Electron Energy	2678.63153948	Eh
Potential Energy	-2917.31811823	Eh
Kinetic Energy	1456.13446348	Eh
Virial Ratio	2.00346753
Dispersion correction	-0.021563526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08646	-8.28096	1.80550
y	18.65718	-17.13739	1.51979
z	5.03190	-5.57635	-0.54445
μ [Debye]			6.15618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18365475	Eh
Final Single Point Energy	-1461.20521828
CPCM Dielectric	-0.03768583	Eh
Nuclear Repulsion	2160.20155065	Eh
Dispersion correction	-0.021563526	Eh

Report data

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