bitertanol_RS_CONF6_octanol

Title:	bitertanol_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210451
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_CONF6_octanol
O	3.955799	0.122945	1.403870
O	1.345914	0.421111	0.620845
N	2.199110	-1.602804	-0.156664
N	2.127774	-2.363357	-1.252640
N	2.211791	-3.638743	0.582810
C	3.947657	1.820123	-0.392467
C	3.652839	0.367753	0.055210
C	2.247378	-0.153839	-0.272191
C	3.142892	2.876922	0.367275
C	5.439855	2.072845	-0.150204
C	3.671222	1.958671	-1.890980
C	0.006518	0.340128	0.396545
C	2.252132	-2.376124	0.933465
C	-0.798494	0.952448	1.352547
C	-0.579133	-0.290032	-0.694434
C	2.139702	-3.574564	-0.761393
C	-2.787352	0.302230	0.131497
C	-2.173082	0.931170	1.217522
C	-1.962361	-0.299832	-0.814264
C	-4.257145	0.267871	-0.001783
C	-5.073342	0.124954	1.122198
C	-4.867209	0.370395	-1.253646
C	-6.454016	0.085692	0.998530
C	-6.247826	0.327926	-1.377803
C	-7.047927	0.185700	-0.252245
H	4.332078	-0.269924	-0.521247
H	1.999240	0.057905	-1.315271
H	3.273334	2.811249	1.450203
H	3.486782	3.872375	0.078037
H	2.075097	2.834226	0.154809
H	6.062233	1.345044	-0.677120
H	5.700195	2.027688	0.908014
H	5.719607	3.064298	-0.512615
H	2.606301	1.932072	-2.130591
H	4.164866	1.175299	-2.471576
H	4.047590	2.916178	-2.255655
H	3.416561	0.693056	1.963909
H	2.306416	-1.993521	1.939121
H	-0.342358	1.452287	2.197910
H	0.001747	-0.795191	-1.453912
H	2.090490	-4.446122	-1.395355
H	-2.774217	1.432464	1.965583
H	-2.395887	-0.817935	-1.660500
H	-4.628069	0.020897	2.104076
H	-4.260431	0.503952	-2.140881
H	-7.066984	-0.032207	1.882955
H	-6.699424	0.414486	-2.357775
H	-8.125440	0.153066	-0.348935

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	1.403780
O1	H37	0.964079
O2	C8	1.393097
O2	C12	1.360460
N3	C8	1.454364
N3	C13	1.337616
N3	N4	1.335924
N4	C16	1.307092
N5	C16	1.347664
N5	C13	1.311027
C6	C7	1.548131
C6	C10	1.532715
C6	C9	1.530254
C6	C11	1.530083
C7	C8	1.534461
C7	H26	1.095582
C8	H27	1.092897
C9	H28	1.092731
C9	H29	1.092175
C9	H30	1.089565
C10	H31	1.093018
C10	H33	1.092054
C10	H32	1.090707
C11	H35	1.092908
C11	H34	1.091869
C11	H36	1.091540
C12	C14	1.391733
C12	C15	1.389361
C13	H38	1.077347
C14	C18	1.381368
C14	H39	1.082838
C15	C19	1.388443
C15	H40	1.081394
C16	H41	1.078862
C17	C20	1.476223
C17	C18	1.397263
C17	C19	1.391960
C18	H42	1.082707
C19	H43	1.082816
C20	C21	1.396401
C20	C22	1.396370
C21	C23	1.386757
C21	H44	1.083134
C22	C24	1.386839
C22	H45	1.083145
C23	C25	1.388225
C23	H46	1.082514
C24	C25	1.388262
C24	H47	1.082487
C25	H48	1.082335

Solvation input


CPCM Dielectric	-0.02788348Eh
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	-1090.78701130	Eh
Nuclear Repulsion	2138.18915354	Eh
Electronic Energy	-3228.97616484	Eh
One Electron Energy	-5728.76405234	Eh
Two Electron Energy	2499.78788750	Eh
Potential Energy	-2176.79276805	Eh
Kinetic Energy	1086.00575675	Eh
Virial Ratio	2.00440261
Dispersion correction	-0.024197587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02532	-14.28792	-0.26261
y	17.42451	-15.52978	1.89473
z	-4.33398	4.13031	-0.20367
μ [Debye]			4.88954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7870113	Eh
Final Single Point Energy	-1090.81120889
CPCM Dielectric	-0.02788348	Eh
Nuclear Repulsion	2138.18915354	Eh
Dispersion correction	-0.024197587	Eh

Report data

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