bitertanol_RR_CONF32_octanol

Title:	bitertanol_RR_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210619
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_CONF32_octanol
O	-4.516701	0.626676	-0.117927
O	-1.285742	-0.658566	-0.583639
N	-2.134525	1.507190	-0.575652
N	-2.044647	2.600579	0.183920
N	-2.194189	3.155882	-1.978018
C	-3.953714	-1.563546	0.820068
C	-3.603759	-0.439505	-0.188484
C	-2.212367	0.189246	0.021514
C	-2.940830	-2.709009	0.759047
C	-4.030972	-1.029404	2.250676
C	-5.325653	-2.125237	0.427064
C	0.043307	-0.526979	-0.323262
C	-2.233599	1.851423	-1.862569
C	0.603174	0.447687	0.493486
C	0.866048	-1.461125	-0.946618
C	-2.080350	3.564862	-0.697492
C	2.822723	-0.433963	0.042078
C	1.980475	0.482108	0.665282
C	2.234481	-1.412236	-0.762987
C	4.287004	-0.362266	0.212834
C	4.940545	0.871550	0.226702
C	5.052751	-1.520629	0.356836
C	6.316595	0.945407	0.381754
C	6.429286	-1.446821	0.511412
C	7.067224	-0.213733	0.524909
H	-3.603569	-0.881877	-1.196967
H	-2.005170	0.340320	1.084892
H	-1.966069	-2.438183	1.165507
H	-3.305201	-3.550645	1.351716
H	-2.790048	-3.072796	-0.259383
H	-3.065531	-0.678280	2.621445
H	-4.354269	-1.821338	2.929421
H	-4.743052	-0.208903	2.346440
H	-6.130565	-1.395166	0.536226
H	-5.587154	-2.969041	1.068114
H	-5.334775	-2.486468	-0.604513
H	-5.361944	0.329315	-0.467284
H	-2.323482	1.138861	-2.667640
H	0.005508	1.192869	1.000227
H	0.428311	-2.218435	-1.584915
H	-2.016930	4.602707	-0.409551
H	2.395598	1.241784	1.315665
H	2.854533	-2.136066	-1.277032
H	4.371633	1.783419	0.091995
H	4.568654	-2.489680	0.368751
H	6.803874	1.912053	0.380744
H	7.004268	-2.356393	0.629371
H	8.141351	-0.156490	0.644830

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	1.405412
O1	H37	0.961722
O2	C8	1.394141
O2	C12	1.360692
N3	C8	1.449014
N3	C13	1.335840
N3	N4	1.334364
N4	C16	1.306906
N5	C16	1.349063
N5	C13	1.310151
C6	C7	1.550198
C6	C11	1.533677
C6	C9	1.530275
C6	C10	1.529024
C7	C8	1.541233
C7	H26	1.101241
C8	H27	1.093859
C9	H29	1.091959
C9	H30	1.091914
C9	H28	1.090282
C10	H31	1.092169
C10	H32	1.091959
C10	H33	1.090619
C11	H36	1.093033
C11	H34	1.092155
C11	H35	1.091482
C12	C15	1.392158
C12	C14	1.389425
C13	H38	1.078871
C14	C18	1.388401
C14	H39	1.081336
C15	C19	1.381564
C15	H40	1.082846
C16	H41	1.078914
C17	C20	1.475946
C17	C19	1.396845
C17	C18	1.391744
C18	H42	1.082789
C19	H43	1.082883
C20	C21	1.396284
C20	C22	1.396034
C21	C23	1.386726
C21	H44	1.083195
C22	C24	1.387152
C22	H45	1.083306
C23	C25	1.388360
C23	H46	1.082519
C24	C25	1.388399
C24	H47	1.082516
C25	H48	1.082315

Solvation input


CPCM Dielectric	-0.03121553Eh
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	-1090.78426189	Eh
Nuclear Repulsion	2135.78525773	Eh
Electronic Energy	-3226.56951962	Eh
One Electron Energy	-5724.53456168	Eh
Two Electron Energy	2497.96504206	Eh
Potential Energy	-2176.78835278	Eh
Kinetic Energy	1086.00409089	Eh
Virial Ratio	2.00440161
Dispersion correction	-0.024101045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.95778	14.38546	-0.57231
y	-15.39827	13.45013	-1.94814
z	8.50310	-8.33724	0.16586
μ [Debye]			5.17823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78426189	Eh
Final Single Point Energy	-1090.80836293
CPCM Dielectric	-0.03121553	Eh
Nuclear Repulsion	2135.78525773	Eh
Dispersion correction	-0.024101045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License