simeconazole_CONF53_octanol

Title:	simeconazole_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206647
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF53_octanol
Si	-2.518055	0.426153	0.304939
F	0.711503	-5.202288	-1.040153
O	0.482822	0.471695	1.528069
N	1.883183	2.315291	-0.151572
N	1.377874	3.295026	-0.905980
N	2.392124	4.145899	0.898907
C	-0.841859	0.930467	-0.444623
C	0.429685	0.303716	0.129301
C	1.711489	0.921929	-0.485208
C	-2.711630	1.107123	2.053037
C	-2.809892	-1.432355	0.328293
C	-3.808710	1.238331	-0.803607
C	0.494244	-1.186010	-0.164820
C	0.666557	-2.126283	0.845608
C	0.409786	-1.638918	-1.480014
C	0.738287	-3.482960	0.558324
C	0.482504	-2.988393	-1.786912
C	2.480704	2.837332	0.922948
C	0.643128	-3.891349	-0.755056
C	1.708136	4.371595	-0.238935
H	-0.784406	2.022781	-0.356566
H	-0.889967	0.750571	-1.522350
H	1.706045	0.838150	-1.570769
H	2.585016	0.383619	-0.115649
H	-2.091203	0.579721	2.779659
H	-3.747570	1.006266	2.386501
H	-2.463189	2.169580	2.111208
H	-2.632959	-1.893314	-0.645332
H	-3.847563	-1.641441	0.602254
H	-2.175123	-1.944620	1.052098
H	-4.821834	1.057172	-0.437336
H	-3.761439	0.855135	-1.825536
H	-3.673369	2.321034	-0.857653
H	0.105318	1.325494	1.762507
H	0.738202	-1.819319	1.878791
H	0.279728	-0.940305	-2.297054
H	0.865525	-4.207754	1.351963
H	0.413360	-3.327450	-2.812220
H	2.970178	2.236923	1.673463
H	1.449032	5.358576	-0.589496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.904156
Si1	C10	1.886011
Si1	C12	1.885285
Si1	C11	1.881427
F2	C19	1.343323
O3	C8	1.409820
O3	H34	0.962519
N4	C9	1.443000
N4	N5	1.335795
N4	C18	1.335721
N5	C20	1.308825
N6	C20	1.346649
N6	C18	1.311782
C7	C8	1.529389
C7	H21	1.097363
C7	H22	1.093697
C8	C9	1.550106
C8	C13	1.519855
C9	H24	1.090597
C9	H23	1.088803
C10	H26	1.092951
C10	H27	1.092667
C10	H25	1.091358
C11	H29	1.093404
C11	H28	1.091666
C11	H30	1.090523
C12	H33	1.092467
C12	H32	1.092434
C12	H31	1.092425
C13	C15	1.393554
C13	C14	1.390960
C14	C16	1.388614
C14	H35	1.080198
C15	C17	1.385842
C15	H36	1.082834
C16	C19	1.378696
C16	H37	1.082303
C17	C19	1.380528
C17	H38	1.082126
C18	H39	1.078586
C20	H40	1.078962

Solvation input


CPCM Dielectric	-0.02463230Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49572088	Eh
Nuclear Repulsion	1747.05413500	Eh
Electronic Energy	-2921.54985588	Eh
One Electron Energy	-5078.30076934	Eh
Two Electron Energy	2156.75091346	Eh
Potential Energy	-2344.52511396	Eh
Kinetic Energy	1170.02939308	Eh
Virial Ratio	2.00381728
Dispersion correction	-0.021483099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32700	18.90454	-0.42246
y	9.54721	-9.96358	-0.41636
z	3.51475	-3.72955	-0.21480
μ [Debye]			1.60349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49572088	Eh
Final Single Point Energy	-1174.51720398
CPCM Dielectric	-0.0246323	Eh
Nuclear Repulsion	1747.054135	Eh
Dispersion correction	-0.021483099	Eh

Report data

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