Pyrimidifen_CONF444_octanol

Title:	Pyrimidifen_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345721
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_CONF444_octanol
Cl	0.229498	-1.823912	1.357241
O	3.108096	2.255374	0.039236
O	-4.389725	0.259136	0.165660
N	2.825253	-0.676044	0.360608
N	2.519717	-1.311728	-1.824349
N	0.569193	-2.433996	-2.543560
C	-1.043212	1.979593	-0.059011
C	-0.363695	2.121473	1.158056
C	1.038542	2.186094	1.184978
C	-2.540883	1.853757	-0.140273
C	1.751036	2.127167	-0.014868
C	-0.299274	1.914879	-1.233405
C	-2.992526	0.430223	0.188216
C	1.080746	1.998997	-1.225037
C	-1.098259	2.178880	2.467853
C	1.755484	2.296947	2.499350
C	3.906068	1.323832	-0.673027
C	4.065416	0.008768	0.073205
C	-5.059620	0.777962	1.295409
C	2.065402	-1.263797	-0.571556
C	0.808418	-1.837496	-0.275404
C	0.081275	-2.414144	-1.293502
C	-1.236251	-3.091924	-1.080596
C	-6.508552	0.351973	1.247518
C	-1.042759	-4.567644	-0.738635
C	1.753491	-1.891081	-2.729108
H	-2.870863	2.100205	-1.152337
H	-3.026978	2.572643	0.523379
H	-0.813045	1.809976	-2.182058
H	-2.582856	0.115928	1.158113
H	-2.583684	-0.249949	-0.563946
H	1.622500	1.972976	-2.162020
H	-0.775138	3.029142	3.071227
H	-2.175485	2.265230	2.348689
H	-0.912928	1.284202	3.067152
H	1.571989	3.262439	2.977775
H	1.417396	1.532719	3.201760
H	2.832242	2.192635	2.396212
H	3.524788	1.150552	-1.680972
H	4.891559	1.781048	-0.775935
H	4.556390	0.183804	1.029886
H	4.726184	-0.634956	-0.510985
H	2.441325	-0.563300	1.283982
H	-4.999876	1.873114	1.327309
H	-4.590966	0.408841	2.218224
H	-1.811933	-3.003325	-2.002212
H	-1.808652	-2.601010	-0.293974
H	-7.007421	0.726702	0.352674
H	-6.607290	-0.734276	1.266479
H	-7.039035	0.749889	2.112908
H	-0.493598	-5.084652	-1.525119
H	-0.493052	-4.694924	0.193768
H	-2.007136	-5.062126	-0.626363
H	2.148206	-1.918704	-3.739146

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	1.732300
O2	C11	1.364176
O2	C17	1.418396
O3	C13	1.407816
O3	C19	1.412187
N4	C18	1.445535
N4	H43	1.006346
N4	C20	1.338565
N5	C20	1.333488
N5	C26	1.319599
N6	C22	1.342052
N6	C26	1.315958
C7	C8	1.401116
C7	C10	1.505143
C7	C12	1.391701
C8	C9	1.403983
C8	C15	1.502813
C9	C16	1.501289
C9	C11	1.396693
C10	C13	1.529162
C10	H27	1.092656
C10	H28	1.092483
C11	C14	1.389325
C12	C14	1.382607
C12	H29	1.083932
C13	H30	1.098777
C13	H31	1.093405
C14	H32	1.082641
C15	H33	1.091519
C15	H35	1.092683
C15	H34	1.087231
C16	H36	1.093040
C16	H38	1.086704
C16	H37	1.091663
C17	H39	1.091491
C17	H40	1.091251
C17	C18	1.520410
C18	H42	1.091912
C18	H41	1.089464
C19	H44	1.097244
C19	C24	1.511014
C19	H45	1.098851
C20	C21	1.413098
C21	C22	1.377601
C22	C23	1.496860
C23	H47	1.089685
C23	C25	1.527130
C23	H46	1.090246
C24	H49	1.090892
C24	H48	1.090889
C24	H50	1.090252
C25	H51	1.089694
C25	H53	1.089560
C25	H52	1.089841
C26	H54	1.084776

Solvation input


CPCM Dielectric	-0.02725082Eh
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	-1554.03795770	Eh
Nuclear Repulsion	2692.55404389	Eh
Electronic Energy	-4246.59200159	Eh
One Electron Energy	-7477.08787783	Eh
Two Electron Energy	3230.49587624	Eh
Potential Energy	-3102.44577319	Eh
Kinetic Energy	1548.40781549	Eh
Virial Ratio	2.00363608
Dispersion correction	-0.032807979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.80278	22.40980	0.60701
y	6.91295	-6.63379	0.27916
z	8.26978	-6.58798	1.68180
μ [Debye]			4.59977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0379577	Eh
Final Single Point Energy	-1554.07076568
CPCM Dielectric	-0.02725082	Eh
Nuclear Repulsion	2692.55404389	Eh
Dispersion correction	-0.032807979	Eh

Report data

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