bitertanol_RS_CONF55_octanol

Title:	bitertanol_RS_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210454
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_CONF55_octanol
O	2.901966	2.508761	0.127004
O	1.052580	0.791773	0.824181
N	2.200222	-1.055680	0.034586
N	2.181938	-1.836634	-1.048908
N	2.420021	-3.069508	0.802863
C	4.606138	0.853990	-0.463484
C	3.306765	1.174030	0.321164
C	2.049060	0.380622	-0.066028
C	5.632484	1.934654	-0.094271
C	5.206508	-0.493512	-0.050813
C	4.381552	0.882740	-1.975099
C	-0.259372	0.572726	0.550283
C	2.338033	-1.805034	1.134704
C	-0.746132	-0.072164	-0.580162
C	-1.150951	1.050153	1.507594
C	2.321646	-3.034425	-0.542211
C	-3.026070	0.249929	0.201757
C	-2.117548	-0.221961	-0.741517
C	-2.510951	0.889621	1.332032
C	-4.480724	0.077568	0.020112
C	-5.065299	0.197129	-1.242386
C	-5.308030	-0.209256	1.107934
C	-6.431843	0.032481	-1.412057
C	-6.674950	-0.371164	0.938861
C	-7.243304	-0.252135	-0.322118
H	3.508820	0.979865	1.386516
H	1.783457	0.590069	-1.106850
H	6.604430	1.687738	-0.524392
H	5.364157	2.921200	-0.475100
H	5.772793	2.012503	0.987757
H	6.219053	-0.580593	-0.450312
H	4.656875	-1.351274	-0.434132
H	5.283413	-0.591634	1.034652
H	3.924777	1.819232	-2.300167
H	3.750939	0.060532	-2.319215
H	5.335051	0.789056	-2.499370
H	3.464341	3.085500	0.651669
H	2.368806	-1.400596	2.134244
H	-0.093804	-0.479458	-1.340668
H	-0.770048	1.559010	2.384204
H	2.348305	-3.916653	-1.162492
H	-2.474406	-0.745518	-1.619608
H	-3.181202	1.291338	2.081540
H	-4.450769	0.442134	-2.100059
H	-4.879865	-0.328613	2.095728
H	-6.864542	0.136236	-2.398876
H	-7.296741	-0.599227	1.795165
H	-8.309958	-0.379572	-0.454239

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	1.408214
O1	H37	0.961336
O2	C8	1.398031
O2	C12	1.358021
N3	C8	1.447735
N3	C13	1.338201
N3	N4	1.335733
N4	C16	1.308038
N5	C16	1.349123
N5	C13	1.309861
C6	C7	1.551280
C6	C9	1.535428
C6	C10	1.531830
C6	C11	1.528478
C7	C8	1.536631
C7	H26	1.101590
C8	H27	1.094406
C9	H30	1.093861
C9	H28	1.091169
C9	H29	1.091010
C10	H33	1.092601
C10	H31	1.091984
C10	H32	1.088479
C11	H36	1.092153
C11	H35	1.091840
C11	H34	1.091481
C12	C15	1.392585
C12	C14	1.389505
C13	H38	1.078702
C14	C18	1.388977
C14	H39	1.081568
C15	C19	1.380649
C15	H40	1.082805
C16	H41	1.078789
C17	C20	1.476049
C17	C19	1.397167
C17	C18	1.392070
C18	H42	1.082822
C19	H43	1.082763
C20	C22	1.396445
C20	C21	1.396397
C21	C23	1.386845
C21	H44	1.083179
C22	C24	1.386820
C22	H45	1.083194
C23	C25	1.388324
C23	H46	1.082500
C24	C25	1.388259
C24	H47	1.082540
C25	H48	1.082334

Solvation input


CPCM Dielectric	-0.03100844Eh
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	-1090.78378944	Eh
Nuclear Repulsion	2134.17562569	Eh
Electronic Energy	-3224.95941513	Eh
One Electron Energy	-5721.41764421	Eh
Two Electron Energy	2496.45822908	Eh
Potential Energy	-2176.77468149	Eh
Kinetic Energy	1085.99089205	Eh
Virial Ratio	2.00441339
Dispersion correction	-0.024390014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.88903	-20.01386	0.87517
y	6.68648	-5.62743	1.05905
z	-4.53151	4.94755	0.41604
μ [Debye]			3.64869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78378944	Eh
Final Single Point Energy	-1090.80817946
CPCM Dielectric	-0.03100844	Eh
Nuclear Repulsion	2134.17562569	Eh
Dispersion correction	-0.024390014	Eh

Report data

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