Pyrimidifen_CONF351_octanol

Title:	Pyrimidifen_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345733
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_CONF351_octanol
Cl	0.179478	-1.822126	1.138935
O	3.162058	2.115702	0.070403
O	-4.367646	0.465111	0.783336
N	2.865776	-0.842946	0.254334
N	2.639411	-1.496712	-1.935313
N	0.654738	-2.488223	-2.744229
C	-0.994483	1.953697	0.253534
C	-0.232049	2.221661	1.397849
C	1.170632	2.246268	1.328604
C	-2.497569	1.855208	0.276571
C	1.803086	2.019540	0.102384
C	-0.329863	1.731882	-0.948680
C	-2.961770	0.509202	0.811051
C	1.049158	1.769036	-1.038351
C	-0.877078	2.462665	2.733744
C	1.972470	2.504019	2.572710
C	3.916616	1.199726	-0.705584
C	4.099818	-0.135555	-0.001209
C	-4.886471	-0.776132	1.204056
C	2.125527	-1.407512	-0.708969
C	0.820906	-1.899789	-0.469076
C	0.098885	-2.413513	-1.523608
C	-1.323142	-2.874052	-1.426227
C	-6.395072	-0.735524	1.133485
C	-2.245655	-1.992618	-2.264379
C	1.884301	-2.041816	-2.871775
H	-2.878437	1.977991	-0.740364
H	-2.941549	2.657323	0.871439
H	-0.906211	1.533027	-1.845014
H	-2.589199	0.351125	1.833330
H	-2.537052	-0.296061	0.195797
H	1.520208	1.609699	-1.999552
H	-1.958901	2.551629	2.672876
H	-0.660004	1.650709	3.432280
H	-0.505446	3.378735	3.196752
H	3.038419	2.358624	2.419940
H	1.835634	3.526368	2.934014
H	1.666414	1.843383	3.386034
H	3.492275	1.056621	-1.701225
H	4.898062	1.657076	-0.840574
H	4.582982	0.020255	0.962896
H	4.772436	-0.751229	-0.600293
H	2.442034	-0.707811	1.157196
H	-4.564092	-1.000656	2.230685
H	-4.500416	-1.587598	0.570015
H	-1.665448	-2.890908	-0.393206
H	-1.374001	-3.902178	-1.792473
H	-6.806687	-1.692073	1.456472
H	-6.804975	0.038933	1.783545
H	-6.743233	-0.549850	0.116313
H	-3.279191	-2.324928	-2.167022
H	-2.200184	-0.950017	-1.946262
H	-1.979072	-2.031984	-3.320128
H	2.331501	-2.121996	-3.857067

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	1.732963
O2	C17	1.417930
O2	C11	1.362745
O3	C13	1.406840
O3	C19	1.409563
N4	C18	1.445186
N4	H43	1.006468
N4	C20	1.339648
N5	C20	1.332649
N5	C26	1.320716
N6	C22	1.343306
N6	C26	1.314295
C7	C12	1.391488
C7	C10	1.506485
C7	C8	1.400917
C8	C9	1.404605
C8	C15	1.502917
C9	C16	1.502391
C9	C11	1.398220
C10	H28	1.092874
C10	C13	1.520817
C10	H27	1.092837
C11	C14	1.390121
C12	C14	1.382433
C12	H29	1.084036
C13	H31	1.098805
C13	H30	1.099478
C14	H32	1.082212
C15	H35	1.091637
C15	H34	1.092861
C15	H33	1.087180
C16	H37	1.092915
C16	H36	1.086612
C16	H38	1.091607
C17	H39	1.091717
C17	H40	1.091159
C17	C18	1.520751
C18	H42	1.091041
C18	H41	1.089597
C19	H44	1.099230
C19	H45	1.099783
C19	C24	1.510797
C20	C21	1.414893
C21	C22	1.377412
C22	C23	1.497912
C23	H46	1.088389
C23	H47	1.092596
C23	C25	1.526583
C24	H50	1.091022
C24	H48	1.090291
C24	H49	1.091046
C25	H53	1.089597
C25	H52	1.091001
C25	H51	1.090002
C26	H54	1.084996

Solvation input


CPCM Dielectric	-0.02615224Eh
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	-1554.03893296	Eh
Nuclear Repulsion	2697.72491540	Eh
Electronic Energy	-4251.76384836	Eh
One Electron Energy	-7487.27395412	Eh
Two Electron Energy	3235.51010575	Eh
Potential Energy	-3102.42994782	Eh
Kinetic Energy	1548.39101485	Eh
Virial Ratio	2.00364760
Dispersion correction	-0.033104588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24624	23.84364	0.59740
y	8.25829	-8.67645	-0.41817
z	6.08569	-4.83363	1.25206
μ [Debye]			3.68289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03893296	Eh
Final Single Point Energy	-1554.07203755
CPCM Dielectric	-0.02615224	Eh
Nuclear Repulsion	2697.7249154	Eh
Dispersion correction	-0.033104588	Eh

Report data

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