bitertanol_RR_CONF30_octanol

Title:	bitertanol_RR_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210621
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_CONF30_octanol
O	-4.520929	0.624576	-0.068603
O	-1.285412	-0.633311	-0.601431
N	-2.170765	1.515577	-0.676827
N	-2.069099	2.648048	0.020963
N	-2.310703	3.087351	-2.159256
C	-3.882716	-1.522674	0.919228
C	-3.594020	-0.429335	-0.141277
C	-2.207309	0.229414	-0.010833
C	-2.856558	-2.656375	0.854266
C	-3.908676	-0.941324	2.333192
C	-5.260927	-2.118026	0.605242
C	0.044106	-0.504774	-0.342304
C	-2.324850	1.790385	-1.975020
C	0.614475	0.515626	0.408520
C	0.855338	-1.493322	-0.892376
C	-2.154867	3.564235	-0.907091
C	2.820836	-0.438263	0.048571
C	1.990139	0.535504	0.595152
C	2.222463	-1.456703	-0.697143
C	4.283532	-0.387715	0.239976
C	5.019882	-1.551715	0.467778
C	4.965108	0.829973	0.193047
C	6.394658	-1.498970	0.644653
C	6.339331	0.882883	0.370946
C	7.060423	-0.281596	0.597726
H	-3.627854	-0.907069	-1.132968
H	-1.969908	0.438388	1.036358
H	-1.871513	-2.362451	1.217592
H	-3.188022	-3.485044	1.483409
H	-2.737622	-3.047528	-0.158176
H	-4.177042	-1.718116	3.052499
H	-4.639235	-0.137797	2.435115
H	-2.938211	-0.550643	2.647238
H	-5.306045	-2.522185	-0.409291
H	-6.071876	-1.395198	0.717177
H	-5.482818	-2.937645	1.290915
H	-5.372071	0.306511	-0.383647
H	-2.434027	1.035125	-2.737640
H	0.026380	1.306979	0.852737
H	0.409452	-2.285269	-1.481095
H	-2.096933	4.616580	-0.676461
H	2.412730	1.330714	1.196496
H	2.833423	-2.225581	-1.153332
H	4.513897	-2.507659	0.528204
H	4.420485	1.744621	-0.006968
H	6.946178	-2.412273	0.827842
H	6.848541	1.836925	0.322442
H	8.133104	-0.240698	0.735838

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	1.405407
O1	H37	0.961697
O2	C8	1.393913
O2	C12	1.360620
N3	C8	1.448827
N3	C13	1.335877
N3	N4	1.334068
N4	C16	1.306920
N5	C16	1.348933
N5	C13	1.310063
C6	C7	1.550292
C6	C11	1.533785
C6	C9	1.530522
C6	C10	1.529031
C7	C8	1.540757
C7	H26	1.101284
C8	H27	1.093910
C9	H29	1.091962
C9	H30	1.091872
C9	H28	1.090280
C10	H33	1.092272
C10	H31	1.092167
C10	H32	1.090761
C11	H34	1.093004
C11	H35	1.092084
C11	H36	1.091402
C12	C15	1.392086
C12	C14	1.389343
C13	H38	1.078854
C14	C18	1.388408
C14	H39	1.081399
C15	C19	1.381480
C15	H40	1.082859
C16	H41	1.078877
C17	C20	1.476032
C17	C19	1.396911
C17	C18	1.391772
C18	H42	1.082847
C19	H43	1.082845
C20	C22	1.396249
C20	C21	1.396066
C21	C23	1.387111
C21	H44	1.083283
C22	C24	1.386700
C22	H45	1.083144
C23	C25	1.388324
C23	H46	1.082522
C24	C25	1.388313
C24	H47	1.082517
C25	H48	1.082309

Solvation input


CPCM Dielectric	-0.03102006Eh
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	-1090.78421687	Eh
Nuclear Repulsion	2135.21787583	Eh
Electronic Energy	-3226.00209270	Eh
One Electron Energy	-5723.39236371	Eh
Two Electron Energy	2497.39027101	Eh
Potential Energy	-2176.79033402	Eh
Kinetic Energy	1086.00611715	Eh
Virial Ratio	2.00439970
Dispersion correction	-0.024118566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35386	13.82081	-0.53306
y	-15.20516	13.25013	-1.95503
z	9.55325	-9.27653	0.27673
μ [Debye]			5.19850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78421687	Eh
Final Single Point Energy	-1090.80833544
CPCM Dielectric	-0.03102006	Eh
Nuclear Repulsion	2135.21787583	Eh
Dispersion correction	-0.024118566	Eh

Report data

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