bitertanol_RS_CONF77_octanol

Title:	bitertanol_RS_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210436
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_RS_CONF77_octanol
O	3.925750	0.194610	1.378205
O	1.323720	0.349111	0.605824
N	2.217119	-1.624482	-0.256214
N	2.622219	-2.268532	0.843720
N	2.078610	-3.728811	-0.758427
C	3.896770	1.825274	-0.379557
C	3.634512	0.356908	0.018347
C	2.227784	-0.171032	-0.316001
C	3.619212	2.012877	-1.872652
C	3.070151	2.834093	0.419334
C	5.384505	2.102654	-0.131324
C	-0.014764	0.296867	0.389663
C	1.900661	-2.510510	-1.204743
C	-0.805777	0.747813	1.443511
C	-0.624993	-0.140844	-0.779071
C	2.520706	-3.525675	0.497401
C	-2.818898	0.311303	0.166269
C	-2.181833	0.756463	1.328140
C	-2.010019	-0.131900	-0.876408
C	-4.290917	0.310781	0.050234
C	-5.098115	0.060625	1.162228
C	-4.915131	0.558266	-1.174511
C	-6.480728	0.059918	1.053638
C	-6.297427	0.551978	-1.284528
C	-7.087778	0.304007	-0.170544
H	4.310169	-0.248061	-0.608943
H	1.973859	0.081247	-1.348809
H	2.556425	1.960513	-2.117931
H	3.960766	2.997485	-2.196915
H	4.141281	1.272878	-2.484496
H	3.404816	3.846697	0.182190
H	3.183624	2.699654	1.495467
H	2.006424	2.789652	0.185331
H	5.644499	2.052851	0.926625
H	5.644997	3.102947	-0.484512
H	6.022320	1.393544	-0.665711
H	3.774178	-0.732165	1.617367
H	1.559104	-2.226384	-2.188180
H	-0.335283	1.103926	2.351717
H	-0.062668	-0.491323	-1.633011
H	2.777267	-4.325319	1.174757
H	-2.763857	1.137567	2.157743
H	-2.455425	-0.503937	-1.790379
H	-4.647128	-0.157405	2.122484
H	-4.319094	0.778293	-2.051635
H	-7.084940	-0.140274	1.929313
H	-6.757472	0.750735	-2.244121
H	-8.166784	0.301316	-0.255469

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	1.400134
O1	H37	0.969064
O2	C8	1.391992
O2	C12	1.356832
N3	C8	1.454718
N3	N4	1.337446
N3	C13	1.336001
N4	C16	1.307918
N5	C16	1.346780
N5	C13	1.309626
C6	C7	1.543763
C6	C11	1.533595
C6	C9	1.530218
C6	C10	1.529458
C7	C8	1.539283
C7	H26	1.102721
C8	H27	1.093076
C9	H30	1.092935
C9	H28	1.091980
C9	H29	1.091448
C10	H31	1.092522
C10	H32	1.090418
C10	H33	1.090068
C11	H36	1.093259
C11	H35	1.092330
C11	H34	1.090566
C12	C14	1.392713
C12	C15	1.389212
C13	H38	1.079137
C14	C18	1.380911
C14	H39	1.083060
C15	C19	1.388471
C15	H40	1.080860
C16	H41	1.078919
C17	C20	1.476585
C17	C18	1.397842
C17	C19	1.392081
C18	H42	1.082697
C19	H43	1.082655
C20	C22	1.396743
C20	C21	1.396666
C21	C23	1.386871
C21	H44	1.083060
C22	C24	1.386681
C22	H45	1.083060
C23	C25	1.388060
C23	H46	1.082569
C24	C25	1.388202
C24	H47	1.082573
C25	H48	1.082346

Solvation input


CPCM Dielectric	-0.03144743Eh
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	-1090.78582667	Eh
Nuclear Repulsion	2136.45130635	Eh
Electronic Energy	-3227.23713302	Eh
One Electron Energy	-5725.51710507	Eh
Two Electron Energy	2498.27997205	Eh
Potential Energy	-2176.78860719	Eh
Kinetic Energy	1086.00278052	Eh
Virial Ratio	2.00440427
Dispersion correction	-0.023740127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67642	-13.99316	-0.31674
y	16.40155	-15.85862	0.54293
z	-5.75201	4.25218	-1.49983
μ [Debye]			4.13351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78582667	Eh
Final Single Point Energy	-1090.80956679
CPCM Dielectric	-0.03144743	Eh
Nuclear Repulsion	2136.45130635	Eh
Dispersion correction	-0.023740127	Eh

Report data

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