Pyrimidifen_CONF544_octanol

Title:	Pyrimidifen_CONF544_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345702
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_CONF544_octanol
Cl	1.464626	-1.757864	1.984366
O	2.680688	2.246880	-0.608225
O	-3.990742	1.238641	-0.714804
N	3.086379	-0.601606	-0.263276
N	1.612118	-1.200636	-1.924435
N	-0.474447	-2.200286	-1.438561
C	-1.166708	1.287089	0.673597
C	-0.135708	1.508862	1.599965
C	1.165648	1.806567	1.168830
C	-2.526653	0.834533	1.153669
C	1.413217	1.937375	-0.200549
C	-0.889596	1.459454	-0.677775
C	-3.450467	0.234051	0.111569
C	0.379342	1.796064	-1.114427
C	-0.416470	1.374722	3.070809
C	2.283570	1.950675	2.162651
C	3.247985	1.472115	-1.653084
C	3.911320	0.199685	-1.139597
C	-4.766715	0.715630	-1.769769
C	1.927043	-1.165467	-0.629778
C	1.029128	-1.717315	0.309766
C	-0.178113	-2.212657	-0.129954
C	-1.192664	-2.817778	0.789698
C	-5.271412	1.848400	-2.632190
C	-0.916451	-4.302614	1.018902
C	0.440637	-1.713091	-2.251111
H	-3.051470	1.653177	1.660094
H	-2.391342	0.067502	1.921156
H	-1.668112	1.343909	-1.418695
H	-4.258885	-0.303894	0.626677
H	-2.911410	-0.512900	-0.489303
H	0.552461	1.938296	-2.173606
H	-0.333165	0.335683	3.401637
H	0.273383	1.958434	3.677008
H	-1.420826	1.711325	3.325061
H	2.185071	2.865949	2.751436
H	2.296717	1.121306	2.870501
H	3.258636	1.986154	1.683560
H	2.511574	1.233775	-2.420930
H	4.013906	2.090912	-2.124122
H	4.805232	0.450015	-0.569410
H	4.239085	-0.383098	-2.003392
H	3.263100	-0.504390	0.723401
H	-5.613253	0.136663	-1.373825
H	-4.169098	0.020844	-2.376471
H	-2.176235	-2.696092	0.334210
H	-1.213265	-2.291928	1.745314
H	-4.447900	2.420009	-3.063122
H	-5.864097	1.448339	-3.455597
H	-5.906477	2.532787	-2.067994
H	-0.921977	-4.852090	0.076924
H	0.050572	-4.464387	1.495959
H	-1.681134	-4.737636	1.662871
H	0.205424	-1.726097	-3.309951

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	1.730777
O2	C17	1.419090
O2	C11	1.366922
O3	C19	1.410186
O3	C13	1.408542
N4	H43	1.007081
N4	C20	1.340270
N4	C18	1.445868
N5	C20	1.332873
N5	C26	1.319733
N6	C22	1.341797
N6	C26	1.317185
C7	C12	1.390218
C7	C10	1.511531
C7	C8	1.403674
C8	C9	1.402866
C8	C15	1.503397
C9	C16	1.502730
C9	C11	1.397712
C10	H27	1.096393
C10	H28	1.093472
C10	C13	1.516570
C11	C14	1.387097
C12	H29	1.080926
C12	C14	1.383537
C13	H31	1.099802
C13	H30	1.099209
C14	H32	1.082617
C15	H33	1.093613
C15	H35	1.089347
C15	H34	1.088161
C16	H36	1.092747
C16	H38	1.086987
C16	H37	1.090448
C17	H39	1.090273
C17	H40	1.091523
C17	C18	1.524060
C18	H41	1.089430
C18	H42	1.092340
C19	C24	1.510515
C19	H44	1.099364
C19	H45	1.099073
C20	C21	1.411924
C21	C22	1.377007
C22	C23	1.497079
C23	H46	1.090729
C23	H47	1.090937
C23	C25	1.527601
C24	H50	1.090876
C24	H49	1.090561
C24	H48	1.091151
C25	H53	1.090266
C25	H51	1.090540
C25	H52	1.090361
C26	H54	1.084729

Solvation input


CPCM Dielectric	-0.02640978Eh
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	-1554.03445435	Eh
Nuclear Repulsion	2764.96877049	Eh
Electronic Energy	-4319.00322484	Eh
One Electron Energy	-7622.59252720	Eh
Two Electron Energy	3303.58930236	Eh
Potential Energy	-3102.43468268	Eh
Kinetic Energy	1548.40022834	Eh
Virial Ratio	2.00363874
Dispersion correction	-0.035863423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.61658	22.28168	0.66511
y	5.43570	-6.14914	-0.71344
z	-1.51961	2.16142	0.64180
μ [Debye]			2.96779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03445435	Eh
Final Single Point Energy	-1554.07031777
CPCM Dielectric	-0.02640978	Eh
Nuclear Repulsion	2764.96877049	Eh
Dispersion correction	-0.035863423	Eh

Report data

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