bitertanol_RS_CONF74_octanol

Title:	bitertanol_RS_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210438
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_RS_CONF74_octanol
O	3.881524	0.379306	1.441095
O	1.298000	0.403296	0.591924
N	2.246748	-1.639976	-0.015967
N	2.569537	-2.143878	1.180218
N	2.225396	-3.790289	-0.291945
C	3.866312	1.811447	-0.480114
C	3.621227	0.387749	0.065267
C	2.231551	-0.202651	-0.240818
C	5.343458	2.142016	-0.233226
C	3.615767	1.838065	-1.988892
C	3.005299	2.879450	0.197402
C	-0.034125	0.321155	0.344191
C	2.051322	-2.636039	-0.885170
C	-0.615727	-0.371327	-0.710001
C	-0.844943	1.012599	1.241249
C	2.540685	-3.434094	0.968470
C	-2.824709	0.304668	0.040826
C	-1.997971	-0.375786	-0.847152
C	-2.216838	1.005156	1.085814
C	-4.292903	0.286163	-0.109093
C	-5.045499	1.445231	0.088579
C	-4.962673	-0.891814	-0.444382
C	-6.425982	1.426560	-0.043392
C	-6.343403	-0.910738	-0.575338
C	-7.081126	0.248152	-0.374715
H	4.322828	-0.268633	-0.475797
H	1.997729	-0.072623	-1.301572
H	5.594554	3.104764	-0.682548
H	5.579643	2.206455	0.828927
H	6.004161	1.393205	-0.677285
H	3.936070	2.794843	-2.405134
H	2.560403	1.727585	-2.246989
H	4.172093	1.056079	-2.511946
H	1.949208	2.797774	-0.059038
H	3.333738	3.870695	-0.123283
H	3.090317	2.846547	1.283790
H	3.748328	-0.516421	1.780750
H	1.793125	-2.474958	-1.920485
H	-0.032351	-0.905544	-1.445901
H	-0.391623	1.550912	2.064175
H	2.754357	-4.145301	1.750912
H	-2.428359	-0.912883	-1.683201
H	-2.824974	1.537535	1.806487
H	-4.547620	2.376997	0.328263
H	-4.403160	-1.809254	-0.581277
H	-6.990350	2.338034	0.106814
H	-6.844768	-1.836973	-0.825541
H	-8.158698	0.232975	-0.474771

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	1.400260
O1	H37	0.967178
O2	C8	1.390017
O2	C12	1.357452
N3	C8	1.454886
N3	N4	1.337523
N3	C13	1.336356
N4	C16	1.307795
N5	C16	1.347193
N5	C13	1.309393
C6	C7	1.544158
C6	C9	1.533685
C6	C11	1.530033
C6	C10	1.529671
C7	C8	1.540604
C7	H26	1.102648
C8	H27	1.093974
C9	H30	1.092902
C9	H28	1.091707
C9	H29	1.090002
C10	H33	1.092971
C10	H32	1.092068
C10	H31	1.091456
C11	H35	1.092373
C11	H36	1.090206
C11	H34	1.089844
C12	C15	1.392923
C12	C14	1.388925
C13	H38	1.079115
C14	C18	1.389039
C14	H39	1.080400
C15	C19	1.380692
C15	H40	1.082814
C16	H41	1.078743
C17	C20	1.475944
C17	C19	1.397208
C17	C18	1.391049
C18	H42	1.082906
C19	H43	1.082879
C20	C21	1.396035
C20	C22	1.395937
C21	C23	1.386902
C21	H44	1.083291
C22	C24	1.387055
C22	H45	1.083278
C23	C25	1.388393
C23	H46	1.082524
C24	C25	1.388348
C24	H47	1.082534
C25	H48	1.082314

Solvation input


CPCM Dielectric	-0.03120126Eh
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	-1090.78571537	Eh
Nuclear Repulsion	2136.75688667	Eh
Electronic Energy	-3227.54260204	Eh
One Electron Energy	-5726.13521574	Eh
Two Electron Energy	2498.59261369	Eh
Potential Energy	-2176.79499816	Eh
Kinetic Energy	1086.00928279	Eh
Virial Ratio	2.00439815
Dispersion correction	-0.023856013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53297	-13.79317	-0.26020
y	15.88418	-15.50416	0.38002
z	-7.12097	5.56293	-1.55804
μ [Debye]			4.12962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78571537	Eh
Final Single Point Energy	-1090.80957139
CPCM Dielectric	-0.03120126	Eh
Nuclear Repulsion	2136.75688667	Eh
Dispersion correction	-0.023856013	Eh

Report data

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