bitertanol_RS_CONF16_octanol

Title:	bitertanol_RS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438655
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF16_octanol
O	3.097247	2.352967	0.625803
O	1.096020	0.675827	0.877888
N	2.161280	-1.127328	-0.118957
N	1.999420	-1.789540	-1.268171
N	2.344674	-3.218675	0.418720
C	4.599638	0.892386	-0.502770
C	3.376321	0.990120	0.437526
C	2.077226	0.315444	-0.056889
C	4.297634	1.469217	-1.886951
C	5.735502	1.698928	0.140397
C	5.091875	-0.549713	-0.652566
C	-0.227060	0.528983	0.596712
C	2.362719	-1.993816	0.881230
C	-1.097622	0.934561	1.604403
C	-0.738048	0.016709	-0.588921
C	2.120721	-3.038324	-0.899333
C	-3.002447	0.302701	0.249053
C	-2.462897	0.821773	1.428699
C	-2.113539	-0.088209	-0.748149
C	-4.460949	0.157744	0.073948
C	-5.063749	0.390329	-1.163885
C	-5.272372	-0.227198	1.143177
C	-6.432409	0.238073	-1.328051
C	-6.641381	-0.376367	0.979970
C	-7.227769	-0.146241	-0.257039
H	3.655138	0.513184	1.391578
H	1.824359	0.660048	-1.063522
H	3.558868	0.879728	-2.434366
H	3.938177	2.497613	-1.835743
H	5.204318	1.472287	-2.495152
H	5.513514	2.763374	0.198228
H	6.649098	1.586226	-0.446209
H	5.954921	1.345931	1.151369
H	4.433908	-1.168973	-1.260085
H	5.232652	-1.039566	0.313589
H	6.061804	-0.550401	-1.154066
H	2.435732	2.445279	1.318799
H	2.508276	-1.698577	1.908631
H	-0.698847	1.345584	2.523421
H	-0.102437	-0.328732	-1.392428
H	2.042287	-3.851038	-1.604311
H	-3.116863	1.162719	2.221474
H	-2.488769	-0.515621	-1.669537
H	-4.462758	0.712525	-2.005419
H	-4.829783	-0.436264	2.109378
H	-6.879386	0.428332	-2.295435
H	-7.250012	-0.683163	1.820954
H	-8.295778	-0.265751	-0.385442

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	1.403810
O1	H37	0.962480
O2	C12	1.360575
O2	C8	1.402301
N3	C8	1.446551
N3	C13	1.338564
N3	N4	1.336195
N4	C16	1.307753
N5	C13	1.309397
N5	C16	1.349053
C6	C10	1.534393
C6	C9	1.529672
C6	C7	1.546031
C6	C11	1.531139
C7	C8	1.545083
C7	H26	1.102462
C8	H27	1.093620
C9	H28	1.092216
C9	H29	1.090610
C9	H30	1.091785
C10	H31	1.088884
C10	H33	1.093076
C10	H32	1.091543
C11	H34	1.088799
C11	H36	1.091909
C11	H35	1.092350
C12	C14	1.392053
C12	C15	1.388978
C13	H38	1.078845
C14	H39	1.082846
C14	C18	1.381148
C15	H40	1.081182
C15	C19	1.388646
C16	H41	1.078726
C17	C18	1.397181
C17	C20	1.476111
C17	C19	1.391898
C18	H42	1.082778
C19	H43	1.082790
C20	C22	1.396366
C20	C21	1.396314
C21	C23	1.386853
C21	H44	1.083134
C22	H45	1.083115
C22	C24	1.386749
C23	H46	1.082506
C23	C25	1.388294
C24	C25	1.388164
C24	H47	1.082502
C25	H48	1.082318

Solvation input


CPCM Dielectric	-0.02709344Eh
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	-1090.78497895	Eh
Nuclear Repulsion	2133.57152200	Eh
Electronic Energy	-3224.35650095	Eh
One Electron Energy	-5719.64026726	Eh
Two Electron Energy	2495.28376631	Eh
Potential Energy	-2176.77739191	Eh
Kinetic Energy	1085.99241296	Eh
Virial Ratio	2.00441308
Dispersion correction	-0.024330011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81308	-19.88359	-0.07051
y	6.96924	-6.31712	0.65212
z	-4.67416	5.15867	0.48452
μ [Debye]			2.07275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78497895	Eh
Final Single Point Energy	-1090.80930896
CPCM Dielectric	-0.02709344	Eh
Nuclear Repulsion	2133.571522	Eh
Dispersion correction	-0.024330011	Eh

Report data

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