Pyrimidifen_CONF218_octanol

Title:	Pyrimidifen_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345767
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_CONF218_octanol
Cl	-0.033445	-1.798399	1.023271
O	3.167812	2.060407	0.138317
O	-4.395272	0.696178	0.912847
N	2.698373	-0.888047	0.212263
N	2.489538	-1.479850	-1.996706
N	0.523849	-2.475509	-2.845893
C	-0.989606	2.080788	0.336818
C	-0.211167	2.341509	1.471771
C	1.190664	2.296855	1.397725
C	-2.494893	2.033939	0.371957
C	1.806579	2.022043	0.172810
C	-0.341270	1.801983	-0.862432
C	-2.987093	0.710301	0.937432
C	1.037294	1.780521	-0.959569
C	-0.839721	2.647144	2.802227
C	2.010816	2.539277	2.633228
C	3.882165	1.130151	-0.657780
C	3.972432	-0.240877	-0.005980
C	-4.975128	-0.432876	1.530317
C	1.959544	-1.410962	-0.775924
C	0.646784	-1.892679	-0.566234
C	-0.047557	-2.423238	-1.631540
C	-1.452110	-2.939415	-1.551621
C	-4.789310	-1.727732	0.760555
C	-2.435172	-1.988482	-2.231256
C	1.748099	-2.007677	-2.953052
H	-2.879356	2.146523	-0.644891
H	-2.910135	2.860898	0.952973
H	-0.930096	1.601699	-1.750252
H	-2.619716	0.571931	1.964671
H	-2.566653	-0.107849	0.340725
H	1.495558	1.578165	-1.918792
H	-0.682571	1.833691	3.514964
H	-0.407025	3.542753	3.251977
H	-1.912663	2.811031	2.735605
H	3.062314	2.304978	2.487406
H	1.955020	3.581993	2.957156
H	1.655733	1.933743	3.469076
H	3.476241	1.055128	-1.668481
H	4.892312	1.532243	-0.749774
H	4.456839	-0.154683	0.966345
H	4.609430	-0.871743	-0.626894
H	2.256352	-0.733996	1.103156
H	-6.041431	-0.212485	1.618589
H	-4.588020	-0.551227	2.552115
H	-1.755658	-3.115353	-0.520646
H	-1.478764	-3.906033	-2.059033
H	-5.358248	-2.523367	1.244299
H	-5.153312	-1.634839	-0.264093
H	-3.747885	-2.050592	0.728529
H	-3.444799	-2.399448	-2.199620
H	-2.456499	-1.013917	-1.740482
H	-2.171816	-1.831626	-3.277825
H	2.204227	-2.056740	-3.936354

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	1.731510
O2	C17	1.417550
O2	C11	1.362210
O3	C13	1.408464
O3	C19	1.411476
N4	C18	1.445574
N4	H43	1.006382
N4	C20	1.340083
N5	C20	1.332647
N5	C26	1.320201
N6	C22	1.343090
N6	C26	1.314967
C7	C12	1.391500
C7	C10	1.506426
C7	C8	1.400736
C8	C9	1.404495
C8	C15	1.502866
C9	C16	1.502626
C9	C11	1.398317
C10	C13	1.521197
C10	H27	1.092917
C10	H28	1.092642
C11	C14	1.390113
C12	C14	1.382149
C12	H29	1.083999
C13	H30	1.099696
C13	H31	1.096448
C14	H32	1.082156
C15	H34	1.091612
C15	H33	1.092884
C15	H35	1.087429
C16	H37	1.093297
C16	H36	1.087110
C16	H38	1.091511
C17	H39	1.091751
C17	H40	1.091118
C17	C18	1.520759
C18	H42	1.090547
C18	H41	1.089723
C19	H44	1.092413
C19	C24	1.517799
C19	H45	1.099059
C20	C21	1.413987
C21	C22	1.377853
C22	C23	1.498531
C23	H46	1.089039
C23	H47	1.092029
C23	C25	1.527281
C24	H50	1.090793
C24	H49	1.091343
C24	H48	1.091207
C25	H53	1.090535
C25	H52	1.091371
C25	H51	1.090523
C26	H54	1.085054

Solvation input


CPCM Dielectric	-0.02623863Eh
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	-1554.03723547	Eh
Nuclear Repulsion	2711.56566736	Eh
Electronic Energy	-4265.60290284	Eh
One Electron Energy	-7514.89835375	Eh
Two Electron Energy	3249.29545091	Eh
Potential Energy	-3102.42627353	Eh
Kinetic Energy	1548.38903806	Eh
Virial Ratio	2.00364779
Dispersion correction	-0.033947019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.56477	20.16269	0.59792
y	6.84585	-7.32499	-0.47914
z	6.65450	-5.31786	1.33664
μ [Debye]			3.91610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03723547	Eh
Final Single Point Energy	-1554.07118249
CPCM Dielectric	-0.02623863	Eh
Nuclear Repulsion	2711.56566736	Eh
Dispersion correction	-0.033947019	Eh

Report data

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