bitertanol_RS_CONF3_octanol

Title:	bitertanol_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210458
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF3_octanol
O	3.988821	0.252687	1.357248
O	1.344407	0.376406	0.644460
N	2.260600	-1.662350	-0.015818
N	2.151772	-2.503468	-1.048675
N	2.380579	-3.637844	0.865151
C	3.840474	1.808870	-0.556835
C	3.632497	0.380665	0.005351
C	2.242952	-0.224874	-0.234589
C	2.997725	2.877379	0.143997
C	5.321930	2.155404	-0.372826
C	3.523539	1.821488	-2.053756
C	0.004549	0.299070	0.420732
C	2.398883	-2.352438	1.121964
C	-0.789788	1.056782	1.276239
C	-0.589619	-0.461561	-0.578541
C	2.230816	-3.674774	-0.473775
C	-2.785140	0.303355	0.129071
C	-2.163369	1.056519	1.127943
C	-1.971464	-0.449418	-0.712381
C	-4.252876	0.303791	-0.027418
C	-4.989047	1.479223	0.132119
C	-4.939123	-0.871174	-0.340187
C	-6.368015	1.479640	-0.016461
C	-6.317864	-0.870573	-0.489845
C	-7.038757	0.304832	-0.328287
H	4.323860	-0.266924	-0.545688
H	1.953777	-0.097320	-1.280773
H	3.291015	3.865758	-0.215762
H	1.930568	2.773765	-0.049230
H	3.143166	2.889854	1.226821
H	5.537567	3.135477	-0.802496
H	5.970164	1.430633	-0.871433
H	5.610339	2.190129	0.678153
H	3.837440	2.768309	-2.496629
H	2.456666	1.719658	-2.262136
H	4.046780	1.025171	-2.588922
H	3.438783	0.836203	1.891803
H	2.497708	-1.896187	2.092922
H	-0.326648	1.642087	2.060725
H	-0.015842	-1.071078	-1.263405
H	2.173559	-4.591518	-1.039763
H	-2.759597	1.641041	1.817393
H	-2.411790	-1.034480	-1.509965
H	-4.480175	2.409385	0.353867
H	-4.394963	-1.801560	-0.447634
H	-6.918695	2.403732	0.104393
H	-6.830624	-1.794319	-0.725580
H	-8.114820	0.305212	-0.444250

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	1.403913
O1	H37	0.963733
O2	C8	1.393430
O2	C12	1.360608
N3	C8	1.454135
N3	C13	1.337868
N3	N4	1.336457
N4	C16	1.307179
N5	C16	1.347782
N5	C13	1.310937
C6	C7	1.548895
C6	C10	1.532533
C6	C9	1.530720
C6	C11	1.530157
C7	C8	1.534628
C7	H26	1.095901
C8	H27	1.092883
C9	H30	1.092619
C9	H28	1.091943
C9	H29	1.089448
C10	H32	1.092753
C10	H31	1.091631
C10	H33	1.090386
C11	H36	1.092842
C11	H35	1.091792
C11	H34	1.091394
C12	C14	1.391758
C12	C15	1.389295
C13	H38	1.077354
C14	C18	1.381563
C14	H39	1.082820
C15	C19	1.388365
C15	H40	1.081559
C16	H41	1.078907
C17	C20	1.476055
C17	C18	1.396997
C17	C19	1.391681
C18	H42	1.082818
C19	H43	1.082739
C20	C22	1.396174
C20	C21	1.396080
C21	C23	1.386950
C21	H44	1.083201
C22	C24	1.386840
C22	H45	1.083177
C23	C25	1.388274
C23	H46	1.082497
C24	C25	1.388296
C24	H47	1.082497
C25	H48	1.082293

Solvation input


CPCM Dielectric	-0.02756456Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78698852	Eh
Nuclear Repulsion	2137.86142095	Eh
Electronic Energy	-3228.64840947	Eh
One Electron Energy	-5728.08638818	Eh
Two Electron Energy	2499.43797871	Eh
Potential Energy	-2176.79314858	Eh
Kinetic Energy	1086.00616006	Eh
Virial Ratio	2.00440221
Dispersion correction	-0.024257837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06875	-13.40267	-0.33392
y	17.52925	-15.64356	1.88569
z	-5.95715	5.61026	-0.34689
μ [Debye]			4.94682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78698852	Eh
CPCM Dielectric	-0.02756456	Eh
Nuclear Repulsion	2137.86142095	Eh
Dispersion correction	-0.024257837	Eh

Report data

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