bitertanol_RR_CONF47_octanol

Title:	bitertanol_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210606
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_CONF47_octanol
O	-4.419602	0.761974	0.481353
O	-1.323177	-0.661566	-0.472722
N	-2.252645	1.419299	-0.943105
N	-2.056674	2.669680	-0.521905
N	-2.478332	2.639007	-2.718905
C	-3.734601	-1.529659	1.068509
C	-3.623828	-0.330318	0.088020
C	-2.227313	0.296276	-0.023509
C	-5.220975	-1.742212	1.384015
C	-3.218327	-2.818346	0.422119
C	-2.989405	-1.266898	2.377033
C	0.011337	-0.492076	-0.262095
C	-2.507951	1.414323	-2.255078
C	0.592138	0.655016	0.264334
C	0.815205	-1.574025	-0.609310
C	-2.199720	3.366872	-1.618116
C	2.790718	-0.370451	0.110520
C	1.967546	0.700624	0.446069
C	2.182615	-1.509370	-0.423658
C	4.252602	-0.299308	0.301316
C	4.802036	0.371807	1.395845
C	5.122997	-0.895122	-0.613754
C	6.176101	0.449807	1.565992
C	6.496982	-0.820589	-0.441634
C	7.030348	-0.145744	0.647912
H	-3.923706	-0.688457	-0.908838
H	-1.941044	0.715685	0.946126
H	-5.820187	-1.870193	0.477783
H	-5.347497	-2.648974	1.978121
H	-5.649505	-0.923184	1.963171
H	-3.696255	-3.002365	-0.543472
H	-3.449297	-3.672618	1.061659
H	-2.141977	-2.819064	0.265249
H	-3.300612	-0.329729	2.842955
H	-1.905535	-1.236330	2.245396
H	-3.192500	-2.065454	3.093430
H	-5.336956	0.573144	0.264884
H	-2.700203	0.517651	-2.823277
H	0.013809	1.531858	0.521033
H	0.363814	-2.470707	-1.015221
H	-2.096353	4.440670	-1.628808
H	2.398860	1.613486	0.837037
H	2.780685	-2.374692	-0.680067
H	4.152144	0.823224	2.135453
H	4.726658	-1.404736	-1.483425
H	6.580052	0.971725	2.424060
H	7.152635	-1.284027	-1.167650
H	8.102755	-0.084407	0.780424

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	1.407505
O1	H37	0.961277
O2	C8	1.391659
O2	C12	1.361623
N3	C8	1.451716
N3	C13	1.336592
N3	N4	1.333892
N4	C16	1.306988
N5	C16	1.348758
N5	C13	1.309910
C6	C7	1.553077
C6	C9	1.534285
C6	C10	1.531363
C6	C11	1.528593
C7	C8	1.534703
C7	H26	1.100871
C8	H27	1.094553
C9	H28	1.093934
C9	H29	1.091415
C9	H30	1.090810
C10	H31	1.092998
C10	H32	1.091851
C10	H33	1.087721
C11	H35	1.092262
C11	H34	1.091888
C11	H36	1.091863
C12	C15	1.391896
C12	C14	1.389344
C13	H38	1.078810
C14	C18	1.388112
C14	H39	1.081300
C15	C19	1.381469
C15	H40	1.082846
C16	H41	1.078815
C17	C20	1.475998
C17	C19	1.397237
C17	C18	1.391908
C18	H42	1.082684
C19	H43	1.082689
C20	C21	1.396520
C20	C22	1.396401
C21	C23	1.386755
C21	H44	1.083124
C22	C24	1.386728
C22	H45	1.083106
C23	C25	1.388269
C23	H46	1.082523
C24	C25	1.388166
C24	H47	1.082476
C25	H48	1.082302

Solvation input


CPCM Dielectric	-0.03128955Eh
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	-1090.78476346	Eh
Nuclear Repulsion	2137.48540184	Eh
Electronic Energy	-3228.27016530	Eh
One Electron Energy	-5727.86702441	Eh
Two Electron Energy	2499.59685911	Eh
Potential Energy	-2176.79250316	Eh
Kinetic Energy	1086.00773970	Eh
Virial Ratio	2.00439870
Dispersion correction	-0.024134891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.28732	12.68335	-0.60397
y	-14.77444	13.04947	-1.72497
z	10.90135	-10.38436	0.51700
μ [Debye]			4.82780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78476346	Eh
Final Single Point Energy	-1090.80889835
CPCM Dielectric	-0.03128955	Eh
Nuclear Repulsion	2137.48540184	Eh
Dispersion correction	-0.024134891	Eh

Report data

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