Pyrimidifen_CONF144_octanol

Title:	Pyrimidifen_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345789
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_CONF144_octanol
Cl	2.927446	-2.900778	-0.567250
O	2.822159	1.632676	-0.756309
O	-4.703109	1.654792	0.997788
N	3.119584	-0.447304	1.151466
N	0.878941	-0.402981	1.703898
N	-0.662997	-1.953138	0.806756
C	-1.262179	2.308915	-0.390719
C	-0.763425	1.370429	-1.306642
C	0.617473	1.146354	-1.412175
C	-2.735166	2.543139	-0.183103
C	1.493958	1.877802	-0.603086
C	-0.358871	3.019170	0.391727
C	-3.338639	1.461343	0.713222
C	1.006208	2.820282	0.291907
C	-1.682981	0.564575	-2.180992
C	1.144071	0.130945	-2.386480
C	3.700712	1.803498	0.339230
C	3.364358	0.921850	1.539030
C	-5.581278	1.313680	-0.053849
C	1.887220	-0.975809	1.046477
C	1.625662	-2.124856	0.270859
C	0.327471	-2.574405	0.151358
C	-0.051252	-3.758111	-0.683760
C	-7.002042	1.394235	0.454142
C	0.106111	-5.067959	0.084672
C	-0.323568	-0.919209	1.552034
H	-3.264033	2.590080	-1.137830
H	-2.881563	3.513811	0.296993
H	-0.730638	3.751330	1.099258
H	-2.819710	1.473601	1.675646
H	-3.172610	0.467826	0.272719
H	1.673118	3.402108	0.915037
H	-1.672193	-0.492052	-1.901605
H	-2.717092	0.896736	-2.127491
H	-1.384209	0.615031	-3.229610
H	2.172349	-0.153041	-2.178000
H	0.547648	-0.781612	-2.378456
H	1.117765	0.511808	-3.411421
H	4.683015	1.535232	-0.052948
H	3.763801	2.847565	0.664043
H	2.496804	1.288990	2.081019
H	4.211404	0.967565	2.227169
H	3.854275	-0.891207	0.621723
H	-5.366896	0.298012	-0.414647
H	-5.457573	1.985860	-0.912468
H	0.544451	-3.792129	-1.597030
H	-1.092524	-3.633272	-0.983026
H	-7.697009	1.139410	-0.346464
H	-7.172125	0.699323	1.277824
H	-7.246665	2.400341	0.798283
H	-0.204814	-5.909877	-0.534253
H	1.140482	-5.240453	0.382800
H	-0.508685	-5.072401	0.985390
H	-1.123947	-0.431689	2.098402

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	1.731798
O2	C17	1.414652
O2	C11	1.359295
O3	C19	1.411906
O3	C13	1.407188
N4	C20	1.345013
N4	H43	1.008686
N4	C18	1.443850
N5	C20	1.333027
N5	C26	1.317415
N6	C26	1.318962
N6	C22	1.340353
C7	C12	1.390198
C7	C10	1.505874
C7	C8	1.403006
C8	C15	1.503154
C8	C9	1.402935
C9	C16	1.502542
C9	C11	1.399238
C10	H27	1.092432
C10	H28	1.092762
C10	C13	1.529006
C11	C14	1.388229
C12	H29	1.083914
C12	C14	1.383098
C13	H30	1.093480
C13	H31	1.099402
C14	H32	1.082396
C15	H33	1.092993
C15	H34	1.087464
C15	H35	1.091517
C16	H38	1.093733
C16	H37	1.090204
C16	H36	1.086953
C17	C18	1.526420
C17	H40	1.095244
C17	H39	1.091187
C18	H42	1.092297
C18	H41	1.086827
C19	H45	1.097431
C19	C24	1.510998
C19	H44	1.098961
C20	C21	1.410782
C21	C22	1.379012
C22	C23	1.497335
C23	H46	1.090909
C23	C25	1.526746
C23	H47	1.090593
C24	H50	1.091111
C24	H48	1.090360
C24	H49	1.091001
C25	H51	1.090215
C25	H52	1.090210
C25	H53	1.090544
C26	H54	1.084804

Solvation input


CPCM Dielectric	-0.02902535Eh
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	-1554.03635612	Eh
Nuclear Repulsion	2678.48389509	Eh
Electronic Energy	-4232.52025121	Eh
One Electron Energy	-7449.50584211	Eh
Two Electron Energy	3216.98559090	Eh
Potential Energy	-3102.43012675	Eh
Kinetic Energy	1548.39377063	Eh
Virial Ratio	2.00364415
Dispersion correction	-0.033585800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35576	31.79494	1.43919
y	7.55758	-7.62224	-0.06466
z	-4.71578	4.12184	-0.59394
μ [Debye]			3.96081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03635612	Eh
Final Single Point Energy	-1554.06994192
CPCM Dielectric	-0.02902535	Eh
Nuclear Repulsion	2678.48389509	Eh
Dispersion correction	-0.033585800	Eh

Report data

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