methiozolin_CONF40_water

Title:	methiozolin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374862
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_water
S	3.084208	0.580017	-0.978969
F	-1.018454	-0.431722	-2.651374
F	-4.161649	-2.034920	0.420376
O	-0.321266	1.901664	2.244211
O	-2.344772	1.208817	-0.661436
N	0.916570	1.310796	2.225724
C	-0.804798	2.119654	0.895240
C	0.425217	1.862209	0.024533
C	-1.887166	1.068724	0.663494
C	1.360035	1.264744	1.027768
C	-1.336435	3.534527	0.801055
C	2.651386	0.712251	0.690394
C	3.657425	0.245910	1.507951
C	-3.246921	0.209707	-1.079901
C	-2.621134	-1.160624	-1.112398
C	4.768355	-0.214641	0.751981
C	3.622050	0.215709	2.999832
C	4.600278	-0.095053	-0.593862
C	-1.498894	-1.423463	-1.888244
C	-3.081129	-2.224544	-0.350674
C	-0.857539	-2.643949	-1.917181
C	-2.485608	-3.471549	-0.343626
C	-1.364724	-3.670923	-1.133508
H	0.846828	2.779922	-0.395132
H	0.221905	1.189810	-0.810195
H	-2.708632	1.209155	1.378973
H	-1.462375	0.070666	0.837097
H	-2.167432	3.692949	1.490368
H	-0.551963	4.256326	1.031118
H	-1.692269	3.745063	-0.207012
H	-3.572985	0.494921	-2.081304
H	-4.138709	0.202805	-0.446792
H	5.662990	-0.619103	1.204648
H	2.852388	-0.461743	3.371641
H	4.580134	-0.117767	3.395152
H	3.407405	1.198730	3.419154
H	5.291061	-0.371087	-1.375912
H	0.015497	-2.788522	-2.539103
H	-2.889026	-4.265409	0.270267
H	-0.879131	-4.636894	-1.139529

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	1.729622
S1	C18	1.703671
F2	C19	1.340425
F3	C20	1.340895
O4	C7	1.449498
O4	N6	1.371752
O5	C14	1.409683
O5	C9	1.408712
N6	C10	1.278233
C7	C8	1.528838
C7	C9	1.526329
C7	C11	1.514389
C8	C10	1.495771
C8	H24	1.093651
C8	H25	1.090975
C9	H27	1.098501
C9	H26	1.098379
C10	C12	1.444527
C11	H30	1.089561
C11	H28	1.091241
C11	H29	1.090559
C12	C13	1.377675
C13	C17	1.492606
C13	C16	1.420480
C14	H31	1.091088
C14	H32	1.093691
C14	C15	1.506809
C15	C20	1.386991
C15	C19	1.389404
C16	H33	1.081142
C16	C18	1.361560
C17	H34	1.090671
C17	H35	1.088765
C17	H36	1.090061
C18	H37	1.079342
C19	C21	1.379043
C20	C22	1.381925
C21	C23	1.387824
C21	H38	1.081610
C22	H39	1.081584
C22	C23	1.385657
C23	H40	1.081174

Solvation input


CPCM Dielectric	-0.02767865Eh
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	-1461.18452717	Eh
Nuclear Repulsion	2120.04436003	Eh
Electronic Energy	-3581.22888719	Eh
One Electron Energy	-6218.27416076	Eh
Two Electron Energy	2637.04527356	Eh
Potential Energy	-2917.32497912	Eh
Kinetic Energy	1456.14045195	Eh
Virial Ratio	2.00346400
Dispersion correction	-0.020057702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47145	-6.93232	0.53913
y	7.49873	-8.66600	-1.16728
z	9.01349	-10.19288	-1.17939
μ [Debye]			4.43481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18452717	Eh
Final Single Point Energy	-1461.20458487
CPCM Dielectric	-0.02767865	Eh
Nuclear Repulsion	2120.04436003	Eh
Dispersion correction	-0.020057702	Eh

Report data

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