bitertanol_RS_CONF1_gas

Title:	bitertanol_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210508
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF1_gas
O	3.935409	0.290137	1.420179
O	1.345012	0.410460	0.640459
N	2.243753	-1.638562	-0.031929
N	2.131101	-2.455835	-1.086325
N	2.341287	-3.639376	0.804055
C	3.897264	1.796097	-0.534190
C	3.639061	0.385831	0.053564
C	2.248263	-0.202750	-0.226185
C	3.073809	2.898854	0.137060
C	5.385940	2.102707	-0.334005
C	3.601756	1.793801	-2.036158
C	0.004011	0.321235	0.416302
C	2.372597	-2.363376	1.090975
C	-0.796333	1.070057	1.272339
C	-0.582359	-0.442148	-0.584414
C	2.196514	-3.642929	-0.536985
C	-2.784045	0.301080	0.126705
C	-2.169191	1.055849	1.126424
C	-1.963678	-0.439220	-0.717172
C	-4.250892	0.284687	-0.024271
C	-4.928051	-0.903940	-0.294914
C	-4.995579	1.456940	0.101041
C	-6.306081	-0.919752	-0.438686
C	-6.374026	1.441771	-0.038806
C	-7.035249	0.253143	-0.310370
H	4.342230	-0.287527	-0.449539
H	1.978972	-0.060854	-1.276177
H	2.003296	2.794189	-0.032665
H	3.243151	2.949371	1.214990
H	3.370369	3.869666	-0.263436
H	5.628642	3.085957	-0.740339
H	6.015876	1.372148	-0.846105
H	5.664894	2.098317	0.718978
H	4.094154	0.962567	-2.546320
H	3.967451	2.714673	-2.492334
H	2.534293	1.737924	-2.256270
H	3.329072	0.858793	1.904136
H	2.482747	-1.931634	2.071532
H	-0.334964	1.655466	2.057177
H	0.000226	-1.052582	-1.260815
H	2.133317	-4.545329	-1.124606
H	-2.776131	1.624609	1.819438
H	-2.404587	-1.022239	-1.515744
H	-4.372609	-1.830716	-0.367813
H	-4.488291	2.395863	0.285226
H	-6.812841	-1.854083	-0.641710
H	-6.932556	2.363823	0.055618
H	-8.111425	0.240888	-0.420754

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	1.401648
O1	H37	0.961888
O2	C8	1.393901
O2	C12	1.362531
N3	C8	1.448900
N3	C13	1.342710
N3	N4	1.338797
N4	C16	1.309674
N5	C16	1.348837
N5	C13	1.308235
C6	C7	1.549508
C6	C10	1.533049
C6	C9	1.531250
C6	C11	1.530764
C7	C8	1.535906
C7	H26	1.095888
C8	H27	1.093222
C9	H29	1.092319
C9	H30	1.091247
C9	H28	1.088926
C10	H32	1.092146
C10	H31	1.091234
C10	H33	1.089315
C11	H34	1.092553
C11	H36	1.091352
C11	H35	1.090795
C12	C14	1.390714
C12	C15	1.388530
C13	H38	1.077045
C14	C18	1.380664
C14	H39	1.082375
C15	C19	1.387687
C15	H40	1.081459
C16	H41	1.078711
C17	C20	1.474687
C17	C18	1.395407
C17	C19	1.390386
C18	H42	1.082651
C19	H43	1.082603
C20	C21	1.394499
C20	C22	1.394431
C21	C23	1.385600
C21	H44	1.082933
C22	C24	1.385606
C22	H45	1.082978
C23	C25	1.387023
C23	H46	1.082127
C24	C25	1.387011
C24	H47	1.082151
C25	H48	1.081892

Total SCF energy

	Value	Units
Total Energy	-1090.75901596	Eh
Nuclear Repulsion	2138.06045176	Eh
Electronic Energy	-3228.81946772	Eh
One Electron Energy	-5728.06584739	Eh
Two Electron Energy	2499.24637967	Eh
Potential Energy	-2176.78321329	Eh
Kinetic Energy	1086.02419733	Eh
Virial Ratio	2.00435977
Dispersion correction	-0.024236455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52329	-13.80149	-0.27820
y	17.22849	-15.82597	1.40252
z	-5.78903	5.51235	-0.27668
μ [Debye]			3.70181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75901596	Eh
Nuclear Repulsion	2138.06045176	Eh
Dispersion correction	-0.024236455	Eh

Report data

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