bitertanol_RS_CONF6_gas

Title:	bitertanol_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210494
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF6_gas
O	3.962690	0.171850	1.433267
O	1.353995	0.318421	0.693555
N	2.278752	-1.660431	-0.141458
N	2.143538	-2.394490	-1.253252
N	2.438188	-3.719254	0.528877
C	3.871646	1.831308	-0.389661
C	3.642855	0.373780	0.083309
C	2.257848	-0.213952	-0.224708
C	3.075996	2.867115	0.409059
C	5.366866	2.127625	-0.223967
C	3.513960	1.958276	-1.872552
C	0.013496	0.257165	0.457364
C	2.458107	-2.469649	0.915182
C	-0.785192	0.954368	1.357471
C	-0.573973	-0.431092	-0.596044
C	2.246945	-3.619754	-0.802633
C	-2.772719	0.287166	0.149093
C	-2.157024	0.965291	1.201808
C	-1.954398	-0.404522	-0.737042
C	-4.238587	0.298260	-0.011968
C	-5.079059	0.164829	1.092719
C	-4.818966	0.440192	-1.271933
C	-6.456468	0.174092	0.943069
C	-6.196323	0.446660	-1.423295
C	-7.021127	0.314431	-0.316001
H	4.348143	-0.244480	-0.483568
H	1.974109	0.000327	-1.258222
H	3.305786	2.836236	1.476431
H	3.341681	3.869764	0.069968
H	1.998822	2.761720	0.289961
H	5.976387	1.449559	-0.825149
H	5.687938	2.029756	0.812322
H	5.591333	3.144808	-0.549090
H	2.437850	1.921648	-2.050710
H	3.981665	1.173661	-2.472188
H	3.863647	2.914801	-2.263232
H	3.354574	0.687901	1.971011
H	2.595910	-2.115066	1.922595
H	-0.322118	1.496606	2.171749
H	0.006071	-1.015924	-1.296869
H	2.178563	-4.473897	-1.457828
H	-2.759685	1.534326	1.898339
H	-2.399822	-0.969092	-1.546392
H	-4.649928	0.025156	2.077139
H	-4.185197	0.570896	-2.140344
H	-7.090800	0.060979	1.812462
H	-6.626676	0.564217	-2.409206
H	-8.096615	0.320126	-0.433565

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	1.401947
O1	H37	0.961916
O2	C8	1.394123
O2	C12	1.362526
N3	C8	1.449023
N3	C13	1.342941
N3	N4	1.339108
N4	C16	1.309589
N5	C16	1.348849
N5	C13	1.308106
C6	C7	1.549333
C6	C10	1.533278
C6	C9	1.530983
C6	C11	1.530695
C7	C8	1.535756
C7	H26	1.095913
C8	H27	1.092966
C9	H28	1.092264
C9	H29	1.091273
C9	H30	1.088851
C10	H31	1.092112
C10	H33	1.091216
C10	H32	1.089294
C11	H35	1.092672
C11	H34	1.091373
C11	H36	1.090803
C12	C14	1.390751
C12	C15	1.388699
C13	H38	1.076847
C14	C18	1.380679
C14	H39	1.082362
C15	C19	1.387862
C15	H40	1.081497
C16	H41	1.078664
C17	C20	1.474731
C17	C18	1.395401
C17	C19	1.390438
C18	H42	1.082662
C19	H43	1.082677
C20	C21	1.394464
C20	C22	1.394452
C21	C23	1.385546
C21	H44	1.082933
C22	C24	1.385664
C22	H45	1.082998
C23	C25	1.387008
C23	H46	1.082135
C24	C25	1.387042
C24	H47	1.082148
C25	H48	1.081909

Total SCF energy

	Value	Units
Total Energy	-1090.75909176	Eh
Nuclear Repulsion	2137.03074551	Eh
Electronic Energy	-3227.78983727	Eh
One Electron Energy	-5726.01024888	Eh
Two Electron Energy	2498.22041161	Eh
Potential Energy	-2176.78214957	Eh
Kinetic Energy	1086.02305781	Eh
Virial Ratio	2.00436090
Dispersion correction	-0.024220711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19647	-13.49213	-0.29566
y	17.77396	-16.34667	1.42729
z	-4.49850	4.33338	-0.16512
μ [Debye]			3.72859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75909176	Eh
Final Single Point Energy	-1090.78331248
Nuclear Repulsion	2137.03074551	Eh
Dispersion correction	-0.024220711	Eh

Report data

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