Pyrimidifen_CONF176_octanol

Title:	Pyrimidifen_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345778
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_CONF176_octanol
Cl	0.974397	-1.146958	-2.576331
O	2.498482	2.150409	0.724752
O	-3.917890	1.940358	0.636714
N	3.224240	-0.205452	-0.801467
N	2.784089	-1.696212	0.894332
N	0.897544	-3.118234	0.846940
C	-1.327969	0.526308	0.453246
C	-0.815548	1.317749	-0.581205
C	0.492182	1.829202	-0.499919
C	-2.695454	-0.108673	0.424604
C	1.252246	1.594517	0.647139
C	-0.540918	0.313242	1.581920
C	-3.740304	0.667878	1.210230
C	0.725064	0.852729	1.698103
C	-1.614387	1.609065	-1.820821
C	1.064763	2.604916	-1.651286
C	3.578041	1.328505	1.140260
C	4.182141	0.543085	-0.017705
C	-4.634858	2.850601	1.441605
C	2.467614	-1.194578	-0.300800
C	1.350833	-1.713257	-0.985743
C	0.563225	-2.662037	-0.365718
C	-0.679973	-3.197446	-1.013833
C	-6.094612	2.491364	1.646707
C	-1.490155	-4.144940	-0.148503
C	1.992626	-2.626208	1.390663
H	-2.634376	-1.101574	0.878759
H	-3.048742	-0.273316	-0.594527
H	-0.929956	-0.289705	2.394945
H	-3.417476	0.759511	2.257839
H	-4.677766	0.096659	1.216217
H	1.294805	0.685717	2.603245
H	-1.501937	2.647541	-2.134477
H	-1.284878	0.988502	-2.658516
H	-2.678126	1.435378	-1.687613
H	0.584852	3.580869	-1.761036
H	2.130695	2.786534	-1.539233
H	0.918495	2.077299	-2.595052
H	4.344062	1.995001	1.540558
H	3.285533	0.655738	1.947369
H	4.952664	-0.117785	0.384952
H	4.678220	1.222993	-0.709394
H	2.908025	0.233123	-1.651012
H	-4.563580	3.816103	0.935843
H	-4.142570	2.963898	2.417698
H	-0.398296	-3.697100	-1.945990
H	-1.303072	-2.352281	-1.320948
H	-6.224413	1.587639	2.244016
H	-6.597106	3.302806	2.175733
H	-6.607932	2.348384	0.694076
H	-2.378125	-4.466329	-0.693468
H	-0.925879	-5.036863	0.121474
H	-1.822345	-3.670355	0.774921
H	2.274583	-3.025723	2.359123

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	1.729846
O2	C11	1.366801
O2	C17	1.419021
O3	C19	1.410828
O3	C13	1.407005
N4	C20	1.342207
N4	H43	1.007009
N4	C18	1.446432
N5	C20	1.334216
N5	C26	1.318200
N6	C26	1.317926
N6	C22	1.338067
C7	C12	1.392391
C7	C10	1.507991
C7	C8	1.399658
C8	C15	1.503215
C8	C9	1.406538
C9	C11	1.395893
C9	C16	1.501741
C10	H27	1.093545
C10	C13	1.520510
C10	H28	1.091122
C11	C14	1.390214
C12	C14	1.381034
C12	H29	1.084392
C13	H30	1.100045
C13	H31	1.097799
C14	H32	1.082488
C15	H33	1.090623
C15	H35	1.086026
C15	H34	1.093347
C16	H37	1.087084
C16	H38	1.091086
C16	H36	1.093089
C17	H40	1.090688
C17	H39	1.091441
C17	C18	1.524042
C18	H41	1.092057
C18	H42	1.089405
C19	H44	1.092277
C19	H45	1.099064
C19	C24	1.517234
C20	C21	1.409033
C21	C22	1.380196
C22	C23	1.500752
C23	H47	1.094018
C23	C25	1.517543
C23	H46	1.094492
C24	H50	1.091534
C24	H49	1.091241
C24	H48	1.091029
C25	H51	1.090307
C25	H52	1.089413
C25	H53	1.090089
C26	H54	1.084909

Solvation input


CPCM Dielectric	-0.02650324Eh
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	-1554.03385417	Eh
Nuclear Repulsion	2736.07686551	Eh
Electronic Energy	-4290.11071968	Eh
One Electron Energy	-7565.19780122	Eh
Two Electron Energy	3275.08708154	Eh
Potential Energy	-3102.43225239	Eh
Kinetic Energy	1548.39839822	Eh
Virial Ratio	2.00363954
Dispersion correction	-0.035100858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92897	27.92519	-0.00378
y	10.27059	-9.93539	0.33520
z	8.76653	-8.99473	-0.22820
μ [Debye]			1.03075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03385417	Eh
Final Single Point Energy	-1554.06895503
CPCM Dielectric	-0.02650324	Eh
Nuclear Repulsion	2736.07686551	Eh
Dispersion correction	-0.035100858	Eh

Report data

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