bitertanol_RR_CONF46_gas

Title:	bitertanol_RR_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210658
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF46_gas
O	-3.651539	-1.231672	-1.279847
O	-1.045578	-1.019222	-0.542683
N	-2.179956	1.015103	-0.362453
N	-2.088423	2.074083	0.453371
N	-2.466069	2.737317	-1.652712
C	-4.472559	-0.746781	0.990902
C	-3.298040	-1.174216	0.076028
C	-2.028458	-0.324443	0.162237
C	-5.138221	0.561517	0.559255
C	-5.521099	-1.866515	0.924969
C	-3.989763	-0.629588	2.438985
C	0.269288	-0.746106	-0.330923
C	-2.403268	1.430874	-1.619470
C	1.163948	-1.586181	-0.987782
C	0.754930	0.276088	0.475102
C	-2.270999	3.081929	-0.363329
C	3.036881	-0.395394	-0.022953
C	2.523970	-1.409828	-0.832961
C	2.126125	0.435286	0.619627
C	4.490483	-0.208133	0.139435
C	5.037965	0.095833	1.385609
C	5.353474	-0.328385	-0.949518
C	6.403190	0.276725	1.538134
C	6.719417	-0.151946	-0.797665
C	7.250436	0.152577	0.446966
H	-2.977293	-2.164692	0.439039
H	-1.753503	-0.195999	1.212597
H	-6.056378	0.711674	1.130593
H	-4.508969	1.431269	0.739299
H	-5.408968	0.550168	-0.496477
H	-5.976599	-1.955984	-0.064238
H	-6.338769	-1.662379	1.616975
H	-5.099966	-2.837668	1.197023
H	-3.349557	0.240426	2.591584
H	-3.440678	-1.518514	2.761135
H	-4.840436	-0.516546	3.112321
H	-4.282761	-1.941355	-1.413290
H	-2.504261	0.761588	-2.456963
H	0.780493	-2.385246	-1.608708
H	0.100450	0.977866	0.973558
H	-2.257387	4.103447	-0.017086
H	3.200912	-2.091901	-1.331910
H	2.487388	1.254670	1.228235
H	4.389946	0.167561	2.250293
H	4.948160	-0.536436	-1.931948
H	6.807378	0.506574	2.515356
H	7.370240	-0.242454	-1.657552
H	8.316681	0.292660	0.565527

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	1.402376
O1	H37	0.959113
O2	C8	1.394877
O2	C12	1.359525
N3	C8	1.446594
N3	C13	1.342693
N3	N4	1.339920
N4	C16	1.309995
N5	C16	1.348821
N5	C13	1.308374
C6	C7	1.548932
C6	C10	1.535444
C6	C11	1.530938
C6	C9	1.530055
C7	C8	1.530158
C7	H26	1.102587
C8	H27	1.093323
C9	H28	1.091781
C9	H30	1.089955
C9	H29	1.088505
C10	H33	1.092934
C10	H31	1.092710
C10	H32	1.090471
C11	H35	1.093373
C11	H34	1.090905
C11	H36	1.090782
C12	C14	1.391979
C12	C15	1.389390
C13	H38	1.076818
C14	C18	1.380119
C14	H39	1.082170
C15	C19	1.387951
C15	H40	1.081339
C16	H41	1.078688
C17	C20	1.474583
C17	C18	1.395803
C17	C19	1.390113
C18	H42	1.082785
C19	H43	1.082730
C20	C21	1.394662
C20	C22	1.394644
C21	C23	1.385578
C21	H44	1.082937
C22	C24	1.385637
C22	H45	1.082928
C23	C25	1.387042
C23	H46	1.082202
C24	C25	1.387019
C24	H47	1.082205
C25	H48	1.081923

Total SCF energy

	Value	Units
Total Energy	-1090.75620479	Eh
Nuclear Repulsion	2136.11752675	Eh
Electronic Energy	-3226.87373154	Eh
One Electron Energy	-5724.71152914	Eh
Two Electron Energy	2497.83779760	Eh
Potential Energy	-2176.77870374	Eh
Kinetic Energy	1086.02249896	Eh
Virial Ratio	2.00435875
Dispersion correction	-0.024376258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.38270	18.81052	-0.57218
y	-6.57655	5.34243	-1.23412
z	10.18932	-9.53531	0.65401
μ [Debye]			3.83650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75620479	Eh
Nuclear Repulsion	2136.11752675	Eh
Dispersion correction	-0.024376258	Eh

Report data

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