bitertanol_RR_CONF8_octanol

Title:	bitertanol_RR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210585
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF8_octanol
O	-4.568857	0.484624	-0.335266
O	-1.252359	-0.679788	-0.608301
N	-2.131518	1.467915	-0.513622
N	-2.268719	2.526307	0.286067
N	-2.139525	3.167701	-1.853016
C	-3.969853	-1.616044	0.779866
C	-3.587449	-0.511729	-0.235193
C	-2.196702	0.124190	0.025464
C	-4.260394	-1.025307	2.162507
C	-5.230471	-2.312508	0.260341
C	-2.859733	-2.660606	0.912502
C	0.073614	-0.533355	-0.337302
C	-2.068274	1.860316	-1.788477
C	0.913031	-1.449085	-0.965025
C	0.613851	0.444855	0.488026
C	-2.264633	3.524258	-0.559533
C	2.849689	-0.389988	0.029526
C	2.280084	-1.375158	-0.780687
C	1.990343	0.504807	0.660299
C	4.313085	-0.289379	0.194757
C	4.941437	0.957331	0.214521
C	5.103185	-1.433006	0.323926
C	6.316856	1.057862	0.359928
C	6.478980	-1.332524	0.468971
C	7.091882	-0.086887	0.487579
H	-3.533281	-0.968741	-1.229772
H	-1.999005	0.228385	1.097853
H	-3.410086	-0.481933	2.580920
H	-5.122342	-0.353847	2.167342
H	-4.497111	-1.825002	2.866473
H	-6.067502	-1.622228	0.149094
H	-5.544263	-3.098946	0.949613
H	-5.054431	-2.780918	-0.710903
H	-1.961810	-2.271503	1.395405
H	-2.569302	-3.078812	-0.052798
H	-3.212618	-3.487906	1.531438
H	-4.751515	0.858420	0.533577
H	-1.961323	1.181246	-2.619713
H	0.489427	-2.210230	-1.608254
H	0.001221	1.173566	1.001115
H	-2.349854	4.548815	-0.232459
H	2.914085	-2.083834	-1.298772
H	2.391025	1.268081	1.315455
H	4.353311	1.858602	0.091452
H	4.639110	-2.411829	0.330899
H	6.784511	2.034143	0.363123
H	7.073224	-2.231122	0.574843
H	8.165598	-0.008847	0.599212

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	1.402104
O1	H37	0.963315
O2	C8	1.392775
O2	C12	1.361282
N3	C8	1.449296
N3	C13	1.335378
N3	N4	1.333612
N4	C16	1.308038
N5	C16	1.347547
N5	C13	1.310915
C6	C7	1.547931
C6	C9	1.531366
C6	C10	1.531054
C6	C11	1.530055
C7	C8	1.551294
C7	H26	1.095893
C8	H27	1.095426
C9	H29	1.092628
C9	H28	1.092405
C9	H30	1.091382
C10	H33	1.092572
C10	H32	1.091809
C10	H31	1.090634
C11	H36	1.091804
C11	H35	1.091353
C11	H34	1.091266
C12	C14	1.391840
C12	C15	1.389215
C13	H38	1.078669
C14	C18	1.381405
C14	H39	1.082832
C15	C19	1.388525
C15	H40	1.081478
C16	H41	1.078868
C17	C20	1.476127
C17	C18	1.396945
C17	C19	1.391764
C18	H42	1.082862
C19	H43	1.082757
C20	C21	1.396246
C20	C22	1.396003
C21	C23	1.386733
C21	H44	1.083202
C22	C24	1.387064
C22	H45	1.083286
C23	C25	1.388312
C23	H46	1.082514
C24	C25	1.388383
C24	H47	1.082503
C25	H48	1.082321

Solvation input


CPCM Dielectric	-0.02909482Eh
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	-1090.78468381	Eh
Nuclear Repulsion	2135.44087322	Eh
Electronic Energy	-3226.22555703	Eh
One Electron Energy	-5723.39007726	Eh
Two Electron Energy	2497.16452023	Eh
Potential Energy	-2176.78898539	Eh
Kinetic Energy	1086.00430158	Eh
Virial Ratio	2.00440181
Dispersion correction	-0.024309413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30414	14.43172	0.12759
y	-14.92814	13.42355	-1.50459
z	9.28666	-8.21358	1.07308
μ [Debye]			4.70855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78468381	Eh
CPCM Dielectric	-0.02909482	Eh
Nuclear Repulsion	2135.44087322	Eh
Dispersion correction	-0.024309413	Eh

Report data

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