methiozolin_CONF35_water

Title:	methiozolin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374865
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_CONF35_water
S	2.400099	0.406643	-1.451987
F	-1.883750	-0.231769	-2.667842
F	-1.902789	-2.193570	1.583271
O	-0.198340	2.571099	2.052270
O	-2.755531	1.066004	-0.027168
N	0.910670	1.761073	1.922407
C	-1.005308	2.466157	0.855496
C	0.014793	2.048480	-0.193744
C	-2.008669	1.343321	1.137570
C	1.041766	1.419329	0.696315
C	-1.674044	3.795106	0.593753
C	2.069285	0.513994	0.240733
C	2.851486	-0.359966	0.963524
C	-3.133176	-0.289357	-0.167711
C	-1.961943	-1.169107	-0.526212
C	3.707929	-1.110374	0.115124
C	2.812224	-0.541065	2.444678
C	3.574194	-0.802146	-1.204863
C	-1.358912	-1.086141	-1.776111
C	-1.371042	-2.060006	0.358720
C	-0.251482	-1.819836	-2.143408
C	-0.253692	-2.813784	0.051769
C	0.301958	-2.685224	-1.210658
H	0.445745	2.906611	-0.720422
H	-0.388509	1.373679	-0.945288
H	-2.675445	1.643031	1.955552
H	-1.459278	0.458767	1.478277
H	-2.288729	3.736702	-0.304104
H	-2.321859	4.083990	1.422399
H	-0.934709	4.581068	0.438597
H	-3.879795	-0.320257	-0.961639
H	-3.623334	-0.657943	0.737135
H	4.396374	-1.858018	0.484031
H	3.231441	0.318123	2.969167
H	1.792157	-0.668041	2.808527
H	3.387568	-1.418820	2.734747
H	4.109249	-1.225080	-2.041532
H	0.174095	-1.711130	-3.131430
H	0.168384	-3.486511	0.786044
H	1.178326	-3.262259	-1.471554

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	1.728081
S1	C18	1.703156
F2	C19	1.341861
F3	C20	1.341685
O4	N6	1.379460
O4	C7	1.447231
O5	C9	1.411142
O5	C14	1.413991
N6	C10	1.279561
C7	C11	1.510570
C7	C9	1.532012
C7	C8	1.521829
C8	C10	1.497568
C8	H24	1.095216
C8	H25	1.087579
C9	H27	1.095604
C9	H26	1.097046
C10	C12	1.443254
C11	H29	1.090767
C11	H30	1.090149
C11	H28	1.089677
C12	C13	1.377705
C13	C17	1.492701
C13	C16	1.419996
C14	H32	1.093095
C14	H31	1.090283
C14	C15	1.508068
C15	C19	1.390244
C15	C20	1.387793
C16	C18	1.362078
C16	H33	1.081212
C17	H35	1.090434
C17	H34	1.090429
C17	H36	1.088859
C18	H37	1.079431
C19	C21	1.378266
C20	C22	1.382343
C21	H38	1.081259
C21	C23	1.387521
C22	H39	1.081605
C22	C23	1.385279
C23	H40	1.081229

Solvation input


CPCM Dielectric	-0.02837953Eh
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	-1461.18323750	Eh
Nuclear Repulsion	2245.39345061	Eh
Electronic Energy	-3706.57668811	Eh
One Electron Energy	-6468.70813113	Eh
Two Electron Energy	2762.13144302	Eh
Potential Energy	-2917.32748222	Eh
Kinetic Energy	1456.14424472	Eh
Virial Ratio	2.00346050
Dispersion correction	-0.025226754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12375	-3.49899	0.62475
y	5.82506	-7.40748	-1.58243
z	6.88669	-8.21548	-1.32879
μ [Debye]			5.48704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1832375	Eh
Final Single Point Energy	-1461.20846425
CPCM Dielectric	-0.02837953	Eh
Nuclear Repulsion	2245.39345061	Eh
Dispersion correction	-0.025226754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License