bitertanol_RR_CONF41_octanol

Title:	bitertanol_RR_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210610
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_CONF41_octanol
O	-3.755594	-0.662361	-1.555978
O	-1.088558	-0.897606	-0.727794
N	-2.136978	1.110756	-0.189191
N	-2.064942	1.991630	0.814871
N	-2.161706	3.053693	-1.150435
C	-4.524558	-0.941391	0.765756
C	-3.378156	-1.065549	-0.264244
C	-2.083690	-0.317211	0.070258
C	-4.066554	-1.509256	2.110441
C	-5.024687	0.490091	0.951454
C	-5.686512	-1.802243	0.255790
C	0.225612	-0.683581	-0.456319
C	-2.186147	1.760245	-1.359052
C	0.710462	0.125730	0.564244
C	1.121909	-1.351633	-1.287372
C	-2.091776	3.140660	0.193680
C	2.994018	-0.403875	-0.078479
C	2.081849	0.256141	0.739138
C	2.482796	-1.213986	-1.095418
C	4.448863	-0.251389	0.118732
C	5.000552	0.989449	0.443265
C	5.307583	-1.343942	-0.015594
C	6.367589	1.133042	0.628297
C	6.674741	-1.200286	0.168516
C	7.211074	0.038883	0.491346
H	-3.085977	-2.125833	-0.260117
H	-1.854746	-0.422306	1.133408
H	-4.902794	-1.543142	2.810917
H	-3.684176	-2.528591	2.012239
H	-3.288078	-0.907632	2.583791
H	-4.306464	1.120795	1.474530
H	-5.938625	0.488825	1.550068
H	-5.264919	0.966598	-0.000536
H	-6.145889	-1.391031	-0.645124
H	-6.473367	-1.858505	1.010134
H	-5.374510	-2.827663	0.039077
H	-4.264527	-1.366157	-1.968861
H	-2.223884	1.268791	-2.316520
H	0.057897	0.664918	1.236655
H	0.745731	-1.976167	-2.088022
H	-2.052710	4.077331	0.727701
H	2.435601	0.879853	1.550627
H	3.156601	-1.732813	-1.765881
H	4.359795	1.858361	0.531393
H	4.903793	-2.322299	-0.245919
H	6.775132	2.105825	0.872182
H	7.321757	-2.062166	0.066847
H	8.277977	0.150958	0.634830

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	1.404848
O1	H37	0.961672
O2	C8	1.401440
O2	C12	1.358878
N3	C8	1.452323
N3	C13	1.338965
N3	N4	1.337635
N4	C16	1.306472
N5	C16	1.348740
N5	C13	1.310392
C6	C7	1.546141
C6	C11	1.533385
C6	C9	1.529842
C6	C10	1.527663
C7	C8	1.532170
C7	H26	1.099813
C8	H27	1.092588
C9	H29	1.093115
C9	H30	1.091804
C9	H28	1.091381
C10	H32	1.092531
C10	H33	1.091355
C10	H31	1.089606
C11	H36	1.093525
C11	H34	1.091682
C11	H35	1.091486
C12	C15	1.392943
C12	C14	1.389825
C13	H38	1.076892
C14	C18	1.388631
C14	H39	1.081065
C15	C19	1.381234
C15	H40	1.082863
C16	H41	1.078915
C17	C20	1.476048
C17	C19	1.397066
C17	C18	1.391464
C18	H42	1.082900
C19	H43	1.082920
C20	C21	1.396195
C20	C22	1.396107
C21	C23	1.386956
C21	H44	1.083210
C22	C24	1.386959
C22	H45	1.083180
C23	C25	1.388311
C23	H46	1.082533
C24	C25	1.388313
C24	H47	1.082499
C25	H48	1.082326

Solvation input


CPCM Dielectric	-0.02944607Eh
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	-1090.78529250	Eh
Nuclear Repulsion	2135.95699150	Eh
Electronic Energy	-3226.74228400	Eh
One Electron Energy	-5725.09148603	Eh
Two Electron Energy	2498.34920203	Eh
Potential Energy	-2176.78887813	Eh
Kinetic Energy	1086.00358563	Eh
Virial Ratio	2.00440303
Dispersion correction	-0.024200012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61738	18.99709	-0.62029
y	-9.00456	7.04670	-1.95786
z	8.32229	-7.90133	0.42096
μ [Debye]			5.32880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7852925	Eh
Final Single Point Energy	-1090.80949251
CPCM Dielectric	-0.02944607	Eh
Nuclear Repulsion	2135.9569915	Eh
Dispersion correction	-0.024200012	Eh

Report data

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