bitertanol_RR_CONF18_water

Title:	bitertanol_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210566
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_CONF18_water
O	-3.926454	-0.642333	-1.494394
O	-1.088628	-0.899199	-0.739714
N	-2.149355	1.108840	-0.256680
N	-2.164837	2.040629	0.704578
N	-2.123551	3.002610	-1.318965
C	-4.423404	-1.122838	0.879543
C	-3.389607	-1.074302	-0.266901
C	-2.085153	-0.308353	0.051496
C	-4.922968	0.259679	1.300221
C	-5.614226	-1.960024	0.401739
C	-3.801375	-1.825817	2.088582
C	0.227266	-0.658017	-0.477466
C	-2.115851	1.699688	-1.456868
C	1.130611	-1.303789	-1.317125
C	0.699516	0.150359	0.548433
C	-2.157386	3.153203	0.020263
C	2.990427	-0.345435	-0.095924
C	2.489334	-1.148602	-1.123878
C	2.068648	0.295413	0.727051
C	4.442918	-0.180221	0.107104
C	5.318892	-0.151820	-0.980182
C	4.977471	-0.046421	1.390511
C	6.683817	0.004731	-0.790609
C	6.341950	0.113637	1.580061
C	7.202081	0.139321	0.490369
H	-3.072945	-2.109529	-0.430328
H	-1.846336	-0.380578	1.114320
H	-4.139289	0.868975	1.749383
H	-5.353923	0.828838	0.471670
H	-5.714524	0.154135	2.044065
H	-6.164633	-1.481322	-0.407999
H	-6.315816	-2.111627	1.222222
H	-5.300256	-2.945622	0.053770
H	-3.396482	-2.804716	1.821124
H	-4.558317	-1.984970	2.858285
H	-2.999617	-1.250110	2.553563
H	-4.477053	0.135729	-1.353635
H	-2.068175	1.165245	-2.391252
H	0.763232	-1.938963	-2.112987
H	0.039345	0.685806	1.216002
H	-2.172837	4.115264	0.507352
H	3.168253	-1.681905	-1.776921
H	2.410971	0.946089	1.521262
H	4.932192	-0.233205	-1.988299
H	4.325941	-0.086875	2.254541
H	7.342927	0.029760	-1.648521
H	6.734060	0.210187	2.584025
H	8.266704	0.262977	0.638202

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	1.407672
O1	H37	0.963511
O2	C8	1.402916
O2	C12	1.363275
N3	C8	1.451734
N3	N4	1.338838
N3	C13	1.338161
N4	C16	1.306202
N5	C16	1.348093
N5	C13	1.310222
C6	C7	1.544482
C6	C10	1.532069
C6	C11	1.530645
C6	C9	1.529015
C7	C8	1.545851
C7	H26	1.094842
C8	H27	1.091716
C9	H29	1.093691
C9	H30	1.091331
C9	H28	1.089560
C10	H33	1.091358
C10	H32	1.090140
C10	H31	1.089853
C11	H34	1.092573
C11	H35	1.091207
C11	H36	1.091083
C12	C14	1.392150
C12	C15	1.388870
C13	H38	1.077486
C14	C18	1.381143
C14	H39	1.082502
C15	C19	1.388333
C15	H40	1.080823
C16	H41	1.078451
C17	C20	1.475888
C17	C18	1.397448
C17	C19	1.391995
C18	H42	1.082501
C19	H43	1.082282
C20	C22	1.396704
C20	C21	1.396541
C21	C23	1.386891
C21	H44	1.082802
C22	C24	1.386849
C22	H45	1.082902
C23	C25	1.388386
C23	H46	1.082158
C24	C25	1.388493
C24	H47	1.082135
C25	H48	1.081928

Solvation input


CPCM Dielectric	-0.03328366Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77319527	Eh
Nuclear Repulsion	2133.85787516	Eh
Electronic Energy	-3224.63107043	Eh
One Electron Energy	-5720.40963762	Eh
Two Electron Energy	2495.77856719	Eh
Potential Energy	-2176.78306084	Eh
Kinetic Energy	1086.00986557	Eh
Virial Ratio	2.00438608
Dispersion correction	-0.024227903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.67213	18.21657	-0.45555
y	-9.00549	8.07226	-0.93322
z	9.83913	-8.80537	1.03376
μ [Debye]			3.72449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77319527	Eh
Final Single Point Energy	-1090.79742317
CPCM Dielectric	-0.03328366	Eh
Nuclear Repulsion	2133.85787516	Eh
Dispersion correction	-0.024227903	Eh

Report data

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