Pyrimidifen_CONF324_octanol

Title:	Pyrimidifen_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345737
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF324_octanol
Cl	0.768742	-2.442554	1.621438
O	3.220996	2.234020	0.128884
O	-4.091032	-0.094956	0.431006
N	2.978546	-0.868482	0.348805
N	1.981295	-0.727090	-1.726970
N	-0.112768	-1.732843	-2.168133
C	-0.885397	1.850086	0.665193
C	-0.355261	2.244767	-0.569771
C	1.034272	2.362935	-0.739233
C	-2.355642	1.612454	0.884062
C	1.883403	2.077538	0.332818
C	-0.008230	1.585148	1.713319
C	-2.717885	0.206326	0.405550
C	1.360588	1.699564	1.563556
C	-1.234964	2.524685	-1.756211
C	1.587204	2.783147	-2.070356
C	4.137993	1.307103	0.681647
C	4.122034	-0.055719	0.008319
C	-4.637424	-0.243918	1.724465
C	1.951254	-1.150625	-0.461819
C	0.834513	-1.892782	-0.019913
C	-0.180761	-2.181707	-0.908829
C	-1.363507	-3.017976	-0.515634
C	-6.026619	-0.825909	1.605046
C	-2.466645	-3.093032	-1.555352
C	0.957190	-1.035565	-2.496493
H	-2.972984	2.350457	0.367462
H	-2.577600	1.714247	1.948987
H	-0.407639	1.284426	2.675150
H	-2.150367	-0.520001	1.004661
H	-2.399039	0.083165	-0.633135
H	2.006034	1.493910	2.407695
H	-1.045188	3.517663	-2.169157
H	-1.051877	1.812483	-2.564380
H	-2.295235	2.473554	-1.522987
H	1.204826	2.156376	-2.877676
H	1.301613	3.809662	-2.312688
H	2.671509	2.733060	-2.107609
H	5.122503	1.750133	0.523977
H	4.011520	1.200004	1.763746
H	5.026819	-0.582872	0.321272
H	4.174156	0.055396	-1.072793
H	2.910806	-1.162316	1.310493
H	-4.684471	0.718610	2.249195
H	-4.003502	-0.904723	2.332358
H	-1.770459	-2.645288	0.426962
H	-1.001599	-4.026404	-0.288788
H	-6.009077	-1.810663	1.135676
H	-6.468981	-0.935517	2.595613
H	-6.681516	-0.178265	1.020139
H	-2.873988	-2.110111	-1.791463
H	-2.124215	-3.543978	-2.485771
H	-3.284383	-3.704376	-1.172848
H	1.003520	-0.672627	-3.517963

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.732226
O2	C11	1.362069
O2	C17	1.416194
O3	C13	1.406041
O3	C19	1.412009
N4	C20	1.338673
N4	C18	1.443634
N4	H43	1.007855
N5	C20	1.334500
N5	C26	1.317617
N6	C26	1.318646
N6	C22	1.338637
C7	C8	1.400697
C7	C10	1.505322
C7	C12	1.392186
C8	C9	1.404807
C8	C15	1.503287
C9	C11	1.397057
C9	C16	1.501399
C10	C13	1.528852
C10	H28	1.092562
C10	H27	1.092078
C11	C14	1.389574
C12	C14	1.381732
C12	H29	1.084011
C13	H31	1.093480
C13	H30	1.099346
C14	H32	1.082342
C15	H33	1.092037
C15	H34	1.092653
C15	H35	1.086822
C16	H38	1.086100
C16	H37	1.092712
C16	H36	1.091247
C17	H40	1.094716
C17	H39	1.091052
C17	C18	1.520167
C18	H41	1.092916
C18	H42	1.088056
C19	H45	1.099115
C19	C24	1.510906
C19	H44	1.097276
C20	C21	1.411803
C21	C22	1.380011
C22	C23	1.500945
C23	H46	1.092242
C23	H47	1.095155
C23	C25	1.517748
C24	H50	1.091077
C24	H49	1.090377
C24	H48	1.091035
C25	H52	1.089169
C25	H51	1.089867
C25	H53	1.090296
C26	H54	1.085021

Solvation input


CPCM Dielectric	-0.02931514Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03601708	Eh
Nuclear Repulsion	2732.07613414	Eh
Electronic Energy	-4286.11215122	Eh
One Electron Energy	-7556.82545283	Eh
Two Electron Energy	3270.71330161	Eh
Potential Energy	-3102.42916310	Eh
Kinetic Energy	1548.39314602	Eh
Virial Ratio	2.00364434
Dispersion correction	-0.034636482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.16102	25.31155	1.15053
y	8.26725	-8.61827	-0.35102
z	-4.21879	5.94465	1.72586
μ [Debye]			5.34718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03601708	Eh
Final Single Point Energy	-1554.07065356
CPCM Dielectric	-0.02931514	Eh
Nuclear Repulsion	2732.07613414	Eh
Dispersion correction	-0.034636482	Eh

Report data

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