Pyrimidifen_CONF208_octanol

Title:	Pyrimidifen_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345770
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_CONF208_octanol
Cl	-0.527591	-0.422536	-1.865864
O	3.253533	1.816719	0.668836
O	-4.359086	0.632270	1.191756
N	2.438935	-0.141610	-1.439299
N	2.701543	-2.185409	-0.422382
N	0.870318	-3.609254	0.025692
C	-0.782381	1.548284	1.655364
C	-0.290597	2.631612	0.915675
C	1.068044	2.694390	0.564571
C	-2.240710	1.383093	1.995147
C	1.934795	1.678446	0.979922
C	0.109284	0.556005	2.050057
C	-3.010314	0.796881	0.820957
C	1.453251	0.612261	1.731404
C	-1.191732	3.740809	0.451297
C	1.570523	3.847848	-0.256889
C	4.020209	0.679899	0.306364
C	3.793682	0.264689	-1.138772
C	-5.224606	0.325603	0.120402
C	1.899088	-1.283648	-0.989101
C	0.518199	-1.561365	-1.086676
C	0.030008	-2.726925	-0.535776
C	-1.424459	-3.083116	-0.533112
C	-4.967822	-1.019600	-0.533976
C	-1.879018	-3.703906	-1.851873
C	2.148535	-3.293087	0.033147
H	-2.694827	2.330031	2.296069
H	-2.334791	0.708925	2.850184
H	-0.255925	-0.285287	2.628072
H	-2.554393	-0.160889	0.540536
H	-2.927108	1.456127	-0.055558
H	2.110040	-0.174434	2.078894
H	-2.192027	3.679114	0.872420
H	-0.790237	4.719683	0.720502
H	-1.300466	3.738301	-0.636181
H	0.955193	3.998974	-1.145739
H	1.541139	4.784854	0.305111
H	2.594520	3.707098	-0.592291
H	5.064373	0.976583	0.418419
H	3.854203	-0.161273	0.982097
H	4.488624	-0.542383	-1.375065
H	4.032095	1.095378	-1.803009
H	1.813186	0.578306	-1.763188
H	-5.183271	1.117529	-0.640877
H	-6.233317	0.340597	0.539173
H	-2.029614	-2.201732	-0.312089
H	-1.588023	-3.793601	0.277919
H	-4.964290	-1.826548	0.200967
H	-5.763045	-1.228549	-1.251570
H	-4.024443	-1.049261	-1.081616
H	-1.307205	-4.603615	-2.083101
H	-2.930986	-3.985331	-1.790689
H	-1.770616	-3.012256	-2.687556
H	2.825391	-4.015557	0.476829

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	1.731399
O2	C17	1.418287
O2	C11	1.361971
O3	C19	1.411017
O3	C13	1.408465
N4	C18	1.445937
N4	C20	1.341031
N4	H43	1.007345
N5	C26	1.319195
N5	C20	1.333521
N6	C26	1.316760
N6	C22	1.341593
C7	C8	1.400925
C7	C10	1.506474
C7	C12	1.391210
C8	C9	1.404678
C8	C15	1.502667
C9	C11	1.398541
C9	C16	1.502580
C10	C13	1.521400
C10	H28	1.092905
C10	H27	1.092460
C11	C14	1.390453
C12	C14	1.382372
C12	H29	1.084090
C13	H31	1.099912
C13	H30	1.097189
C14	H32	1.082132
C15	H35	1.092903
C15	H34	1.091725
C15	H33	1.087079
C16	H36	1.091570
C16	H37	1.093018
C16	H38	1.086681
C17	H39	1.091264
C17	H40	1.091670
C17	C18	1.520570
C18	H41	1.090937
C18	H42	1.089998
C19	H44	1.099273
C19	H45	1.092287
C19	C24	1.517801
C20	C21	1.411914
C21	C22	1.378532
C22	C23	1.497449
C23	H46	1.091742
C23	H47	1.090556
C23	C25	1.526805
C24	H50	1.091216
C24	H48	1.091475
C24	H49	1.091321
C25	H53	1.090182
C25	H52	1.090679
C25	H51	1.090831
C26	H54	1.084874

Solvation input


CPCM Dielectric	-0.02652202Eh
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	-1554.03723702	Eh
Nuclear Repulsion	2705.76969106	Eh
Electronic Energy	-4259.80692808	Eh
One Electron Energy	-7503.23870139	Eh
Two Electron Energy	3243.43177330	Eh
Potential Energy	-3102.42074908	Eh
Kinetic Energy	1548.38351205	Eh
Virial Ratio	2.00365137
Dispersion correction	-0.033394362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.27262	19.43980	0.16719
y	6.61692	-5.84832	0.76860
z	1.12603	-2.51125	-1.38522
μ [Debye]			4.04899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03723702	Eh
Final Single Point Energy	-1554.07063138
CPCM Dielectric	-0.02652202	Eh
Nuclear Repulsion	2705.76969106	Eh
Dispersion correction	-0.033394362	Eh

Report data

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