bitertanol_RR_CONF17_gas

Title:	bitertanol_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210674
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF17_gas
O	-3.848361	-0.752083	-1.508312
O	-1.067584	-0.898037	-0.747364
N	-2.148180	1.095655	-0.231906
N	-2.159311	2.002471	0.752220
N	-2.248182	3.015000	-1.243910
C	-4.434290	-1.048818	0.866725
C	-3.355502	-1.093829	-0.242226
C	-2.051885	-0.321756	0.055097
C	-5.548425	-2.022142	0.462370
C	-3.839585	-1.528493	2.193813
C	-5.041388	0.342691	1.069266
C	0.247016	-0.663720	-0.484715
C	-2.191182	1.719481	-1.421276
C	1.148017	-1.367404	-1.278392
C	0.723691	0.196333	0.496612
C	-2.227319	3.136398	0.098893
C	3.010497	-0.368871	-0.098120
C	2.506378	-1.219516	-1.083535
C	2.093246	0.330344	0.677365
C	4.462104	-0.214441	0.109941
C	5.336175	-0.132298	-0.973568
C	4.996056	-0.145459	1.396477
C	6.700093	0.013353	-0.777446
C	6.359235	0.004191	1.594023
C	7.217668	0.083467	0.507498
H	-3.041709	-2.140753	-0.317386
H	-1.796556	-0.394030	1.115764
H	-6.026516	-1.737936	-0.474540
H	-5.167063	-3.038217	0.341424
H	-6.321351	-2.050529	1.231971
H	-4.634339	-1.684621	2.924506
H	-3.148116	-0.808230	2.633539
H	-3.312424	-2.478796	2.081430
H	-4.315969	1.070787	1.428241
H	-5.840568	0.287831	1.810117
H	-5.503460	0.746126	0.163358
H	-4.404451	0.028297	-1.427271
H	-2.158570	1.201514	-2.366046
H	0.771144	-2.040504	-2.037362
H	0.064537	0.792109	1.112621
H	-2.258591	4.085784	0.609842
H	3.189368	-1.797851	-1.692922
H	2.446909	1.026925	1.426908
H	4.941434	-0.156409	-1.981716
H	4.339064	-0.234657	2.252727
H	7.359965	0.082539	-1.632342
H	6.752954	0.049324	2.601022
H	8.282366	0.199009	0.661101

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	1.400955
O1	H37	0.961663
O2	C8	1.394594
O2	C12	1.360905
N3	C8	1.449378
N3	C13	1.343730
N3	N4	1.338261
N4	C16	1.310440
N5	C16	1.348441
N5	C13	1.308846
C6	C7	1.547767
C6	C9	1.533675
C6	C11	1.531629
C6	C10	1.531315
C7	C8	1.543993
C7	H26	1.095520
C8	H27	1.093358
C9	H29	1.092004
C9	H30	1.091103
C9	H28	1.089562
C10	H33	1.092522
C10	H32	1.090994
C10	H31	1.090836
C11	H36	1.094047
C11	H35	1.091127
C11	H34	1.088678
C12	C14	1.391725
C12	C15	1.389213
C13	H38	1.077935
C14	C18	1.380212
C14	H39	1.082189
C15	C19	1.387916
C15	H40	1.081157
C16	H41	1.078601
C17	C20	1.474551
C17	C18	1.395986
C17	C19	1.389830
C18	H42	1.082728
C19	H43	1.082644
C20	C22	1.394646
C20	C21	1.394539
C21	C23	1.385623
C21	H44	1.082942
C22	C24	1.385524
C22	H45	1.082940
C23	C25	1.387040
C23	H46	1.082158
C24	C25	1.386985
C24	H47	1.082173
C25	H48	1.081908

Total SCF energy

	Value	Units
Total Energy	-1090.75562877	Eh
Nuclear Repulsion	2134.75772966	Eh
Electronic Energy	-3225.51335842	Eh
One Electron Energy	-5721.57612460	Eh
Two Electron Energy	2496.06276618	Eh
Potential Energy	-2176.77712789	Eh
Kinetic Energy	1086.02149912	Eh
Virial Ratio	2.00435915
Dispersion correction	-0.024368621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86570	18.50859	-0.35711
y	-8.33154	7.67201	-0.65953
z	9.62780	-8.93908	0.68872
μ [Debye]			2.58819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75562877	Eh
Nuclear Repulsion	2134.75772966	Eh
Dispersion correction	-0.024368621	Eh

Report data

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