methiozolin_CONF13_water

Title:	methiozolin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374916
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_CONF13_water
S	3.117408	1.058284	-0.795569
F	-3.364110	-1.430310	1.089073
F	-0.577055	-0.624949	-2.584537
O	-1.222631	1.000660	1.399664
O	-2.290482	1.367140	-1.433092
N	-0.023391	0.349395	1.465791
C	-1.111399	2.195562	0.582949
C	0.233186	2.022127	-0.122472
C	-2.310285	2.270104	-0.353818
C	0.803667	0.871273	0.643349
C	-1.120590	3.396164	1.514377
C	2.146349	0.369459	0.458399
C	2.823378	-0.626326	1.127429
C	-2.933678	0.123601	-1.259499
C	-2.021217	-0.972563	-0.776267
C	4.130809	-0.807770	0.601254
C	2.291552	-1.426803	2.269480
C	4.425768	0.028608	-0.431760
C	-2.272136	-1.720245	0.364083
C	-0.866564	-1.311672	-1.468298
C	-1.458693	-2.747941	0.797163
C	-0.007858	-2.319563	-1.078806
C	-0.320035	-3.042450	0.062986
H	0.853713	2.916781	-0.043481
H	0.145484	1.779340	-1.184310
H	-2.318600	3.272186	-0.790339
H	-3.233331	2.168926	0.230914
H	-0.303392	3.334578	2.234237
H	-0.996070	4.319444	0.948257
H	-2.059162	3.462887	2.067025
H	-3.333103	-0.157068	-2.237085
H	-3.793003	0.222829	-0.592262
H	4.825952	-1.539380	0.989572
H	1.920143	-0.790526	3.072856
H	1.461657	-2.064735	1.962906
H	3.070815	-2.067926	2.678434
H	5.343794	0.088212	-0.996475
H	-1.707485	-3.300977	1.693137
H	0.878673	-2.537856	-1.659002
H	0.331885	-3.843303	0.384118

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	1.704229
S1	C12	1.729124
F2	C19	1.342416
F3	C20	1.342160
O4	C7	1.451615
O4	N6	1.366271
O5	C9	1.407327
O5	C14	1.410753
N6	C10	1.277808
C7	C11	1.519568
C7	C9	1.523291
C7	C8	1.528269
C8	H24	1.091650
C8	C10	1.495458
C8	H25	1.092766
C9	H26	1.093064
C9	H27	1.097343
C10	C12	1.445275
C11	H28	1.090781
C11	H29	1.090157
C11	H30	1.091233
C12	C13	1.377518
C13	C17	1.492609
C13	C16	1.420971
C14	H32	1.092470
C14	C15	1.505880
C14	H31	1.092698
C15	C20	1.388209
C15	C19	1.386502
C16	H33	1.081327
C16	C18	1.361487
C17	H36	1.088822
C17	H34	1.090049
C17	H35	1.090720
C18	H37	1.079457
C19	C21	1.380365
C20	C22	1.380190
C21	C23	1.386468
C21	H38	1.081904
C22	H39	1.081765
C22	C23	1.386978
C23	H40	1.081430

Solvation input


CPCM Dielectric	-0.02952797Eh
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	-1461.18236550	Eh
Nuclear Repulsion	2256.45876901	Eh
Electronic Energy	-3717.64113451	Eh
One Electron Energy	-6492.31662847	Eh
Two Electron Energy	2774.67549396	Eh
Potential Energy	-2917.33320461	Eh
Kinetic Energy	1456.15083911	Eh
Virial Ratio	2.00345536
Dispersion correction	-0.025250702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57822	-3.60669	0.97153
y	6.90949	-6.60147	0.30802
z	9.21077	-9.30187	-0.09110
μ [Debye]			2.60090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1823655	Eh
Final Single Point Energy	-1461.2076162
CPCM Dielectric	-0.02952797	Eh
Nuclear Repulsion	2256.45876901	Eh
Dispersion correction	-0.025250702	Eh

Report data

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