methiozolin_CONF3_water

Title:	methiozolin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374869
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_CONF3_water
S	3.120285	1.174081	-0.712873
F	-0.588822	-0.591066	-2.567213
F	-3.288751	-1.468264	1.154280
O	-1.227136	1.030946	1.447704
O	-2.335384	1.355330	-1.392798
N	-0.021388	0.391868	1.525076
C	-1.127565	2.205732	0.600502
C	0.206269	2.012561	-0.119481
C	-2.342427	2.262550	-0.317418
C	0.790706	0.883337	0.669788
C	-1.120222	3.428564	1.503421
C	2.130285	0.374592	0.460828
C	2.792036	-0.691943	1.028688
C	-2.942423	0.097920	-1.193645
C	-1.992346	-0.976651	-0.734345
C	4.100112	-0.837025	0.490577
C	2.271059	-1.599080	2.093731
C	4.411072	0.093110	-0.452536
C	-0.846141	-1.291216	-1.451491
C	-2.207266	-1.736263	0.405491
C	0.036198	-2.288454	-1.087455
C	-1.369486	-2.754667	0.813287
C	-0.241819	-3.025614	0.053557
H	0.824443	2.911629	-0.073944
H	0.105162	1.741386	-1.172774
H	-2.368553	3.261405	-0.759815
H	-3.254044	2.156667	0.284226
H	-0.300156	3.376801	2.220753
H	-0.989382	4.335955	0.913489
H	-2.055393	3.518873	2.058677
H	-3.365157	-0.197144	-2.157129
H	-3.782993	0.180712	-0.500612
H	4.781418	-1.617270	0.800992
H	1.191359	-1.707401	2.057824
H	2.720196	-2.587676	2.003432
H	2.524560	-1.217570	3.085432
H	5.331936	0.193954	-1.006653
H	0.915091	-2.487624	-1.685904
H	-1.589625	-3.318675	1.709734
H	0.430926	-3.816086	0.356665

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	C18	1.703645
S1	C12	1.731143
F2	C19	1.342110
F3	C20	1.342430
O4	C7	1.451822
O4	N6	1.366834
O5	C9	1.406961
O5	C14	1.410404
N6	C10	1.277715
C7	C11	1.520077
C7	C9	1.523711
C7	C8	1.528006
C8	H24	1.092033
C8	C10	1.496549
C8	H25	1.092330
C9	H26	1.092753
C9	H27	1.097375
C10	C12	1.448088
C11	H29	1.090182
C11	H30	1.091334
C11	H28	1.090758
C12	C13	1.377634
C13	C17	1.492860
C13	C16	1.421856
C14	H32	1.092569
C14	C15	1.506090
C14	H31	1.092734
C15	C19	1.388177
C15	C20	1.386516
C16	H33	1.081350
C16	C18	1.360628
C17	H36	1.092375
C17	H34	1.085714
C17	H35	1.089587
C18	H37	1.079447
C19	C21	1.380409
C20	C22	1.380333
C21	C23	1.386581
C21	H38	1.081787
C22	C23	1.386447
C22	H39	1.081750
C23	H40	1.081345

Solvation input


CPCM Dielectric	-0.02918768Eh
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	-1461.18137453	Eh
Nuclear Repulsion	2259.98406977	Eh
Electronic Energy	-3721.16544430	Eh
One Electron Energy	-6499.29977483	Eh
Two Electron Energy	2778.13433053	Eh
Potential Energy	-2917.33297618	Eh
Kinetic Energy	1456.15160165	Eh
Virial Ratio	2.00345415
Dispersion correction	-0.025583552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46639	-3.46157	1.00482
y	6.31379	-6.10002	0.21377
z	8.38804	-8.56664	-0.17860
μ [Debye]			2.65037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18137453	Eh
Final Single Point Energy	-1461.20695809
CPCM Dielectric	-0.02918768	Eh
Nuclear Repulsion	2259.98406977	Eh
Dispersion correction	-0.025583552	Eh

Report data

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