bitertanol_RR_CONF55_gas

Title:	bitertanol_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210649
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_RR_CONF55_gas
O	-4.451321	0.503064	-0.070321
O	-1.250289	-1.056394	-0.447578
N	-1.934474	1.143330	-0.787669
N	-2.493895	1.266419	-1.998220
N	-1.175543	3.026348	-1.566052
C	-3.960491	-1.504734	1.102629
C	-3.557094	-0.572643	-0.063174
C	-2.106524	-0.047190	0.013844
C	-5.373177	-2.021446	0.804985
C	-3.031017	-2.715355	1.217082
C	-3.978086	-0.754870	2.437344
C	0.087322	-0.832287	-0.276367
C	-1.143580	2.200669	-0.553022
C	0.663990	-0.859128	0.986925
C	0.874965	-0.592527	-1.391657
C	-2.015698	2.410583	-2.422427
C	2.835534	-0.407330	0.017380
C	2.024966	-0.645677	1.126330
C	2.236619	-0.389569	-1.240975
C	4.285598	-0.184164	0.172240
C	5.196976	-0.791837	-0.690206
C	4.776944	0.639601	1.184054
C	6.558944	-0.581294	-0.546137
C	6.138701	0.850531	1.329235
C	7.035309	0.240874	0.464271
H	-3.622347	-1.155301	-0.994086
H	-1.851837	0.253237	1.037059
H	-6.098472	-1.212743	0.739213
H	-5.400744	-2.577509	-0.134973
H	-5.698611	-2.701029	1.594484
H	-2.921617	-3.240483	0.267465
H	-3.447119	-3.422559	1.936894
H	-2.031809	-2.458716	1.567219
H	-2.987321	-0.397963	2.729139
H	-4.313536	-1.423146	3.232312
H	-4.650923	0.101145	2.417477
H	-4.402459	0.924109	-0.934859
H	-0.573332	2.319411	0.355600
H	0.059302	-1.072971	1.860210
H	0.415901	-0.558925	-2.371100
H	-2.287222	2.819309	-3.383193
H	2.469405	-0.698468	2.112192
H	2.838874	-0.181353	-2.116169
H	4.837861	-1.456386	-1.466176
H	4.084792	1.141990	1.848450
H	7.250883	-1.068269	-1.220671
H	6.499751	1.500812	2.115188
H	8.098614	0.405820	0.576664

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	1.398870
O1	H37	0.962856
O2	C8	1.401621
O2	C12	1.367019
N3	C8	1.445463
N3	C13	1.341096
N3	N4	1.339230
N4	C16	1.310624
N5	C16	1.348483
N5	C13	1.307286
C6	C7	1.546163
C6	C9	1.533384
C6	C11	1.531036
C6	C10	1.530563
C7	C8	1.544728
C7	H26	1.100157
C8	H27	1.096399
C9	H29	1.092468
C9	H30	1.091352
C9	H28	1.088292
C10	H32	1.091516
C10	H31	1.090642
C10	H33	1.089438
C11	H34	1.092768
C11	H35	1.091372
C11	H36	1.088975
C12	C14	1.388947
C12	C15	1.386268
C13	H38	1.079294
C14	C18	1.384648
C14	H39	1.083514
C15	C19	1.384918
C15	H40	1.082210
C16	H41	1.078820
C17	C20	1.475287
C17	C18	1.394131
C17	C19	1.393726
C18	H42	1.082699
C19	H43	1.082603
C20	C22	1.394194
C20	C21	1.394163
C21	C23	1.385655
C21	H44	1.082921
C22	C24	1.385623
C22	H45	1.083001
C23	C25	1.387014
C23	H46	1.082091
C24	C25	1.386993
C24	H47	1.082102
C25	H48	1.081877

Total SCF energy

	Value	Units
Total Energy	-1090.75689009	Eh
Nuclear Repulsion	2151.64260867	Eh
Electronic Energy	-3242.39949876	Eh
One Electron Energy	-5755.45232236	Eh
Two Electron Energy	2513.05282360	Eh
Potential Energy	-2176.78531351	Eh
Kinetic Energy	1086.02842342	Eh
Virial Ratio	2.00435391
Dispersion correction	-0.024828433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.74387	15.36207	0.61820
y	-11.61271	11.14936	-0.46335
z	11.85973	-11.35099	0.50873
μ [Debye]			2.35123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75689009	Eh
Final Single Point Energy	-1090.78171852
Nuclear Repulsion	2151.64260867	Eh
Dispersion correction	-0.024828433	Eh

Report data

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