bitertanol_RR_CONF37_octanol

Title:	bitertanol_RR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210615
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF37_octanol
O	-4.460990	0.702221	0.425790
O	-1.318950	-0.592662	-0.546297
N	-2.195783	1.562460	-0.628792
N	-2.016187	2.700408	0.043101
N	-2.354065	3.116411	-2.128998
C	-3.824511	-1.640551	0.792427
C	-3.625139	-0.335895	-0.024763
C	-2.221550	0.280899	0.052670
C	-3.128654	-2.834372	0.131875
C	-3.330967	-1.485569	2.230122
C	-5.328942	-1.942637	0.814107
C	0.016414	-0.467413	-0.316965
C	-2.403901	1.823511	-1.922497
C	0.604710	0.556447	0.415228
C	0.814576	-1.462230	-0.874995
C	-2.116300	3.605132	-0.894764
C	2.799796	-0.413886	0.032860
C	1.983038	0.570445	0.581094
C	2.184598	-1.432867	-0.698075
C	4.264530	-0.376233	0.211417
C	4.960150	0.832099	0.139598
C	4.988084	-1.544835	0.456002
C	6.335977	0.871302	0.309304
C	6.364184	-1.505666	0.625789
C	7.044253	-0.297457	0.553702
H	-3.832115	-0.571092	-1.080363
H	-1.965729	0.498925	1.094225
H	-3.378673	-2.914551	-0.928828
H	-2.044494	-2.800976	0.217466
H	-3.456653	-3.760319	0.608776
H	-3.767727	-0.613835	2.720735
H	-2.243890	-1.398799	2.292494
H	-3.605978	-2.361359	2.821594
H	-5.899339	-1.210892	1.388076
H	-5.507822	-2.912976	1.280239
H	-5.751623	-1.990831	-0.193592
H	-5.358331	0.529887	0.127623
H	-2.576175	1.060986	-2.665936
H	0.028821	1.355487	0.861366
H	0.358436	-2.255209	-1.454429
H	-2.011183	4.657955	-0.683990
H	2.417936	1.369303	1.168714
H	2.784154	-2.208946	-1.157191
H	4.425891	1.750155	-0.072388
H	4.470814	-2.493285	0.535926
H	6.856406	1.818126	0.242200
H	6.905289	-2.422316	0.822701
H	8.117990	-0.267031	0.686192

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	1.406887
O1	H37	0.961157
O2	C8	1.391602
O2	C12	1.360690
N3	C8	1.451707
N3	C13	1.336089
N3	N4	1.333649
N4	C16	1.306958
N5	C16	1.348597
N5	C13	1.310235
C6	C7	1.552313
C6	C11	1.534614
C6	C9	1.531586
C6	C10	1.527931
C7	C8	1.535087
C7	H26	1.101112
C8	H27	1.094448
C9	H28	1.092716
C9	H30	1.091969
C9	H29	1.088046
C10	H32	1.092317
C10	H33	1.092007
C10	H31	1.091504
C11	H36	1.093819
C11	H35	1.091254
C11	H34	1.090983
C12	C15	1.392164
C12	C14	1.389420
C13	H38	1.078807
C14	C18	1.388343
C14	H39	1.081273
C15	C19	1.381710
C15	H40	1.082877
C16	H41	1.078847
C17	C20	1.476058
C17	C19	1.396802
C17	C18	1.391604
C18	H42	1.082870
C19	H43	1.082845
C20	C21	1.396106
C20	C22	1.396060
C21	C23	1.386808
C21	H44	1.083142
C22	C24	1.387088
C22	H45	1.083288
C23	C25	1.388302
C23	H46	1.082509
C24	C25	1.388330
C24	H47	1.082505
C25	H48	1.082308

Solvation input


CPCM Dielectric	-0.03102120Eh
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	-1090.78473682	Eh
Nuclear Repulsion	2136.74815230	Eh
Electronic Energy	-3227.53288912	Eh
One Electron Energy	-5726.41053568	Eh
Two Electron Energy	2498.87764656	Eh
Potential Energy	-2176.79462425	Eh
Kinetic Energy	1086.00988743	Eh
Virial Ratio	2.00439669
Dispersion correction	-0.024123691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04330	13.42675	-0.61655
y	-16.12669	14.30121	-1.82548
z	8.07186	-7.91033	0.16153
μ [Debye]			4.91469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78473682	Eh
CPCM Dielectric	-0.0310212	Eh
Nuclear Repulsion	2136.7481523	Eh
Dispersion correction	-0.024123691	Eh

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