bitertanol_RR_CONF11_octanol

Title:	bitertanol_RR_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210632
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF11_octanol
O	-4.565847	0.475134	-0.381263
O	-1.250753	-0.704717	-0.591632
N	-2.124344	1.446005	-0.594591
N	-2.264449	2.539777	0.155780
N	-2.119620	3.083902	-2.009261
C	-3.971710	-1.567270	0.839814
C	-3.586183	-0.516217	-0.229490
C	-2.194821	0.128196	0.003905
C	-5.232825	-2.287490	0.355025
C	-2.863242	-2.605462	1.027557
C	-4.262822	-0.906077	2.190376
C	0.074501	-0.550035	-0.321199
C	-2.051575	1.780593	-1.885580
C	0.611509	0.444368	0.486549
C	0.917253	-1.476796	-0.927682
C	-2.252046	3.498770	-0.734141
C	2.850118	-0.400159	0.057336
C	1.986885	0.506364	0.666222
C	2.283355	-1.398279	-0.739455
C	4.312199	-0.298053	0.231013
C	5.176691	-0.566893	-0.832147
C	4.866360	0.081680	1.455042
C	6.550423	-0.457460	-0.677137
C	6.239945	0.193817	1.609397
C	7.088534	-0.074784	0.543927
H	-3.530383	-1.022262	-1.199941
H	-1.999686	0.279464	1.071028
H	-6.066379	-1.600977	0.201406
H	-5.054911	-2.811045	-0.587439
H	-5.552112	-3.032582	1.086159
H	-1.965738	-2.193748	1.492597
H	-2.571182	-3.072113	0.085380
H	-3.218404	-3.399551	1.687262
H	-5.122765	-0.232836	2.159170
H	-3.411609	-0.344316	2.582052
H	-4.501824	-1.668511	2.933816
H	-4.744452	0.897276	0.466269
H	-1.941388	1.064919	-2.685074
H	-0.001618	1.193865	0.968333
H	0.496199	-2.261429	-1.543997
H	-2.337673	4.537206	-0.454103
H	2.385348	1.307602	1.275841
H	2.914502	-2.141341	-1.210574
H	4.774163	-0.841872	-1.799347
H	4.220980	0.274437	2.303263
H	7.201451	-0.662098	-1.517473
H	6.648232	0.486519	2.568277
H	8.160484	0.014075	0.663908

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	1.401982
O1	H37	0.963542
O2	C8	1.392721
O2	C12	1.361381
N3	C8	1.449064
N3	C13	1.335626
N3	N4	1.333800
N4	C16	1.308350
N5	C16	1.347436
N5	C13	1.310932
C6	C7	1.548146
C6	C11	1.531646
C6	C9	1.531061
C6	C10	1.530291
C7	C8	1.551009
C7	H26	1.095888
C8	H27	1.095313
C9	H29	1.092704
C9	H30	1.091633
C9	H28	1.090739
C10	H33	1.091755
C10	H31	1.091460
C10	H32	1.091219
C11	H34	1.092579
C11	H35	1.092497
C11	H36	1.091389
C12	C15	1.391739
C12	C14	1.389126
C13	H38	1.078666
C14	C18	1.388447
C14	H39	1.081567
C15	C19	1.381242
C15	H40	1.082949
C16	H41	1.078936
C17	C20	1.475896
C17	C19	1.397262
C17	C18	1.392012
C18	H42	1.082770
C19	H43	1.082793
C20	C21	1.396399
C20	C22	1.396259
C21	C23	1.386774
C21	H44	1.083106
C22	C24	1.386772
C22	H45	1.083120
C23	C25	1.388165
C23	H46	1.082533
C24	C25	1.388336
C24	H47	1.082508
C25	H48	1.082298

Solvation input


CPCM Dielectric	-0.02924895Eh
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	-1090.78470377	Eh
Nuclear Repulsion	2135.16029596	Eh
Electronic Energy	-3225.94499973	Eh
One Electron Energy	-5722.82794661	Eh
Two Electron Energy	2496.88294688	Eh
Potential Energy	-2176.78684873	Eh
Kinetic Energy	1086.00214496	Eh
Virial Ratio	2.00440382
Dispersion correction	-0.024278474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34392	14.47056	0.12664
y	-14.39807	12.95559	-1.44248
z	9.97957	-8.83411	1.14546
μ [Debye]			4.69295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78470377	Eh
CPCM Dielectric	-0.02924895	Eh
Nuclear Repulsion	2135.16029596	Eh
Dispersion correction	-0.024278474	Eh

Report data

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