methiozolin_CONF117_water

Title:	methiozolin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374924
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_CONF117_water
S	2.832174	-0.097167	-0.597798
F	-0.506915	-1.844689	1.054274
F	-3.301151	-0.535950	-2.462243
O	-0.511540	2.758242	1.489319
O	-2.160904	0.695050	0.873871
N	0.502201	1.905396	1.837506
C	-0.878103	2.576279	0.095633
C	0.264521	1.726777	-0.461193
C	-2.215425	1.849131	0.061915
C	0.941934	1.302002	0.800364
C	-0.997215	3.935729	-0.560365
C	2.005460	0.325990	0.859757
C	2.488817	-0.382239	1.936662
C	-2.812224	-0.446901	0.356606
C	-1.948475	-1.155694	-0.652030
C	3.532892	-1.264778	1.550083
C	1.984128	-0.282187	3.338208
C	3.821095	-1.218749	0.220062
C	-0.783076	-1.802355	-0.257211
C	-2.191105	-1.143498	-2.017146
C	0.097832	-2.395659	-1.135687
C	-1.346506	-1.721455	-2.946086
C	-0.196395	-2.346360	-2.491296
H	0.945537	2.312468	-1.086562
H	-0.080455	0.883917	-1.062558
H	-2.443591	1.613601	-0.982940
H	-3.010481	2.514716	0.420449
H	-0.048374	4.470276	-0.519052
H	-1.270086	3.821346	-1.609932
H	-1.762344	4.547678	-0.081397
H	-3.783794	-0.192642	-0.074005
H	-3.011636	-1.103451	1.204082
H	4.042528	-1.916757	2.246068
H	0.897316	-0.361572	3.381102
H	2.405496	-1.077012	3.951748
H	2.250659	0.669483	3.798694
H	4.567391	-1.784712	-0.316431
H	0.992754	-2.881490	-0.770729
H	-1.584284	-1.680833	-4.000463
H	0.479458	-2.802346	-3.201524

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	1.728289
S1	C18	1.704349
F2	C19	1.340914
F3	C20	1.341428
O4	C7	1.452529
O4	N6	1.369763
O5	C9	1.412143
O5	C14	1.412740
N6	C10	1.277933
C7	C9	1.522600
C7	C11	1.514142
C7	C8	1.528823
C8	H25	1.091358
C8	C10	1.493602
C8	H24	1.094488
C9	H27	1.097116
C9	H26	1.095106
C10	C12	1.444720
C11	H29	1.090474
C11	H30	1.090557
C11	H28	1.089838
C12	C13	1.376571
C13	C16	1.420708
C13	C17	1.493001
C14	H31	1.092713
C14	C15	1.505256
C14	H32	1.090430
C15	C19	1.390039
C15	C20	1.386564
C16	C18	1.361666
C16	H33	1.081296
C17	H34	1.090551
C17	H36	1.090304
C17	H35	1.088912
C18	H37	1.079396
C19	C21	1.378306
C20	C22	1.382140
C21	H38	1.081717
C21	C23	1.388047
C22	H39	1.081619
C22	C23	1.385675
C23	H40	1.081261

Solvation input


CPCM Dielectric	-0.03572104Eh
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	-1461.18344999	Eh
Nuclear Repulsion	2242.23915080	Eh
Electronic Energy	-3703.42260079	Eh
One Electron Energy	-6463.17756835	Eh
Two Electron Energy	2759.75496756	Eh
Potential Energy	-2917.33405318	Eh
Kinetic Energy	1456.15060320	Eh
Virial Ratio	2.00345627
Dispersion correction	-0.024563841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.87278	-2.55598	0.31680
y	8.39443	-9.52214	-1.12770
z	2.44517	-5.04211	-2.59694
μ [Debye]			7.24130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18344999	Eh
Final Single Point Energy	-1461.20801383
CPCM Dielectric	-0.03572104	Eh
Nuclear Repulsion	2242.2391508	Eh
Dispersion correction	-0.024563841	Eh

Report data

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