bitertanol_RR_CONF67_octanol

Title:	bitertanol_RR_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210586
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF67_octanol
O	-3.554326	-1.661334	-1.029941
O	-1.048530	-1.226864	-0.073478
N	-2.064142	0.848431	-0.382106
N	-2.355737	0.836563	-1.687671
N	-1.959424	2.925042	-0.997548
C	-4.633336	-0.504670	0.857533
C	-3.366310	-1.178518	0.272680
C	-2.058551	-0.375390	0.389843
C	-5.168719	0.654935	0.014493
C	-5.718341	-1.586420	0.916348
C	-4.361235	-0.019262	2.282764
C	0.261471	-0.881988	0.033234
C	-1.828101	2.104385	0.013991
C	1.135883	-1.598316	-0.779146
C	0.765483	0.085047	0.893484
C	-2.281949	2.100546	-2.014429
C	3.021376	-0.366052	0.112106
C	2.492825	-1.345882	-0.732329
C	2.131087	0.334617	0.921195
C	4.470557	-0.085523	0.137478
C	5.120117	0.250440	1.327034
C	5.228306	-0.149473	-1.033956
C	6.481540	0.514860	1.343861
C	6.590145	0.110646	-1.016625
C	7.223457	0.444943	0.172569
H	-3.184121	-2.060695	0.898834
H	-1.901947	-0.089202	1.432885
H	-5.341152	0.368856	-1.024274
H	-6.132496	0.978416	0.413441
H	-4.524812	1.534362	0.023417
H	-5.403623	-2.442057	1.518671
H	-5.980105	-1.956459	-0.075332
H	-6.628930	-1.187050	1.366893
H	-3.916810	-0.801674	2.903467
H	-5.294215	0.281177	2.763264
H	-3.701537	0.850371	2.319132
H	-3.454289	-0.932790	-1.658424
H	-1.578137	2.368629	1.029925
H	0.745770	-2.362878	-1.439147
H	0.130884	0.651565	1.560762
H	-2.465667	2.441736	-3.021067
H	3.151065	-1.934742	-1.358726
H	2.494695	1.112253	1.580971
H	4.563314	0.287083	2.255386
H	4.748129	-0.385521	-1.975580
H	6.965551	0.768714	2.278266
H	7.155983	0.059927	-1.938110
H	8.286262	0.648970	0.186186

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.401885
O1	H37	0.967354
O2	C8	1.399935
O2	C12	1.358834
N3	C8	1.446953
N3	C13	1.337920
N3	N4	1.337785
N4	C16	1.307619
N5	C16	1.348281
N5	C13	1.309173
C6	C7	1.549671
C6	C10	1.533257
C6	C9	1.530371
C6	C11	1.530014
C7	C8	1.539148
C7	H26	1.097041
C8	H27	1.092870
C9	H29	1.092092
C9	H28	1.091151
C9	H30	1.089994
C10	H31	1.092683
C10	H33	1.091632
C10	H32	1.090357
C11	H34	1.093140
C11	H36	1.092147
C11	H35	1.091602
C12	C14	1.392007
C12	C15	1.388962
C13	H38	1.079087
C14	C18	1.381016
C14	H39	1.082749
C15	C19	1.388498
C15	H40	1.081165
C16	H41	1.078649
C17	C20	1.476301
C17	C18	1.397320
C17	C19	1.392184
C18	H42	1.082778
C19	H43	1.082697
C20	C22	1.396614
C20	C21	1.396368
C21	C23	1.386966
C21	H44	1.083148
C22	C24	1.386567
C22	H45	1.083026
C23	C25	1.388256
C23	H46	1.082507
C24	C25	1.388172
C24	H47	1.082534
C25	H48	1.082297

Solvation input


CPCM Dielectric	-0.03255968Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78501909	Eh
Nuclear Repulsion	2143.19797386	Eh
Electronic Energy	-3233.98299295	Eh
One Electron Energy	-5739.00988987	Eh
Two Electron Energy	2505.02689692	Eh
Potential Energy	-2176.78659297	Eh
Kinetic Energy	1086.00157389	Eh
Virial Ratio	2.00440464
Dispersion correction	-0.024683502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17042	20.23448	0.06405
y	-1.61982	2.07318	0.45336
z	9.45773	-7.87681	1.58092
μ [Debye]			4.18351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78501909	Eh
Final Single Point Energy	-1090.80970259
CPCM Dielectric	-0.03255968	Eh
Nuclear Repulsion	2143.19797386	Eh
Dispersion correction	-0.024683502	Eh

Report data

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