bitertanol_RR_CONF15_gas

Title:	bitertanol_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210676
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF15_gas
O	-4.350411	0.328502	1.178667
O	-1.327963	-0.355096	-0.662062
N	-2.217887	1.714681	-0.196934
N	-2.845297	2.616973	0.564902
N	-2.048737	3.587181	-1.283981
C	-3.739356	-1.807445	0.315343
C	-3.626458	-0.273539	0.141452
C	-2.192293	0.301765	0.195082
C	-2.895617	-2.307667	1.489366
C	-5.214154	-2.138136	0.587836
C	-3.345571	-2.544471	-0.968766
C	0.015396	-0.320411	-0.420987
C	-1.752598	2.309730	-1.304385
C	0.632714	0.541813	0.475424
C	0.782923	-1.214268	-1.158611
C	-2.719512	3.725307	-0.128249
C	2.799150	-0.389787	-0.101933
C	2.010947	0.494989	0.625840
C	2.154350	-1.243882	-0.997482
C	4.264787	-0.414860	0.059416
C	5.102031	-0.540299	-1.048582
C	4.847901	-0.306226	1.321428
C	6.479470	-0.556356	-0.899954
C	6.225289	-0.318386	1.470895
C	7.046991	-0.443856	0.360585
H	-4.050514	-0.019380	-0.845264
H	-1.849287	0.258862	1.235541
H	-3.102380	-3.363152	1.674607
H	-1.823425	-2.228604	1.300139
H	-3.126003	-1.766059	2.407618
H	-5.347976	-3.221451	0.594929
H	-5.866224	-1.734003	-0.189584
H	-5.558258	-1.752463	1.544755
H	-2.289832	-2.459803	-1.210295
H	-3.916531	-2.179546	-1.825637
H	-3.569757	-3.607207	-0.862985
H	-4.214738	1.286441	1.164008
H	-1.206283	1.798441	-2.079851
H	0.075365	1.271800	1.046571
H	0.296165	-1.891811	-1.848097
H	-3.125435	4.662122	0.219295
H	2.479926	1.194458	1.305866
H	2.732662	-1.964772	-1.561284
H	4.671647	-0.598392	-2.040610
H	4.216663	-0.235986	2.198528
H	7.111782	-0.646368	-1.773442
H	6.657754	-0.238356	2.459570
H	8.122542	-0.453581	0.476918

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	1.400848
O1	H37	0.967610
O2	C8	1.383195
O2	C12	1.365260
N3	C8	1.466514
N3	C13	1.340532
N3	N4	1.337224
N4	C16	1.313272
N5	C16	1.343404
N5	C13	1.311486
C6	C7	1.547854
C6	C10	1.535786
C6	C11	1.532061
C6	C9	1.529852
C7	C8	1.546182
C7	H26	1.103643
C8	H27	1.096380
C9	H29	1.091629
C9	H28	1.091382
C9	H30	1.090690
C10	H32	1.092200
C10	H31	1.091572
C10	H33	1.087587
C11	H35	1.092426
C11	H36	1.091264
C11	H34	1.086319
C12	C15	1.390024
C12	C14	1.388548
C13	H38	1.077601
C14	C18	1.387207
C14	H39	1.081540
C15	C19	1.381178
C15	H40	1.082307
C16	H41	1.078509
C17	C20	1.474705
C17	C19	1.395440
C17	C18	1.390592
C18	H42	1.082420
C19	H43	1.082589
C20	C22	1.394452
C20	C21	1.394407
C21	C23	1.385527
C21	H44	1.082924
C22	C24	1.385527
C22	H45	1.082912
C23	C25	1.386973
C23	H46	1.082082
C24	C25	1.386984
C24	H47	1.082086
C25	H48	1.081868

Total SCF energy

	Value	Units
Total Energy	-1090.75678220	Eh
Nuclear Repulsion	2139.91560954	Eh
Electronic Energy	-3230.67239174	Eh
One Electron Energy	-5731.55495638	Eh
Two Electron Energy	2500.88256464	Eh
Potential Energy	-2176.76387841	Eh
Kinetic Energy	1086.00709620	Eh
Virial Ratio	2.00437353
Dispersion correction	-0.024303210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.98622	12.77826	0.79204
y	-16.93370	16.32584	-0.60786
z	3.24717	-3.30329	-0.05612
μ [Debye]			2.54176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7567822	Eh
Nuclear Repulsion	2139.91560954	Eh
Dispersion correction	-0.024303210	Eh

Report data

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