Pyrimidifen_CONF172_octanol

Title:	Pyrimidifen_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345779
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_CONF172_octanol
Cl	3.140792	-2.859901	0.937858
O	2.742259	1.827267	0.376046
O	-4.890412	1.117782	-0.734089
N	3.060180	-0.606102	-1.046685
N	0.799959	-0.786525	-1.478938
N	-0.556663	-2.394032	-0.401930
C	-1.387241	2.211709	0.133278
C	-0.788350	1.468128	1.161670
C	0.606223	1.332896	1.217036
C	-2.879819	2.348211	-0.013257
C	1.395044	1.961632	0.248778
C	-0.568397	2.813972	-0.815870
C	-3.485247	1.103329	-0.662527
C	0.809843	2.702932	-0.767799
C	-1.611538	0.776383	2.212562
C	1.246494	0.516025	2.303238
C	3.557028	1.790800	-0.777814
C	3.206692	0.654125	-1.733274
C	-5.424932	2.023945	-1.676520
C	1.881603	-1.209588	-0.824007
C	1.750150	-2.293947	0.071354
C	0.510312	-2.866684	0.258468
C	0.268279	-3.988164	1.219672
C	-6.900129	1.742323	-1.843897
C	0.030014	-3.472850	2.637891
C	-0.344285	-1.389733	-1.228605
H	-3.091112	3.225085	-0.629714
H	-3.364688	2.526562	0.949811
H	-1.020011	3.392507	-1.613668
H	-3.220436	0.217107	-0.079941
H	-3.047799	0.972344	-1.663142
H	1.410063	3.197427	-1.520690
H	-1.239958	0.989816	3.216135
H	-2.658685	1.068703	2.191153
H	-1.579589	-0.309635	2.091135
H	0.695853	-0.406184	2.489619
H	2.269788	0.237623	2.063152
H	1.276433	1.061437	3.250719
H	3.548107	2.738888	-1.326303
H	4.570568	1.656750	-0.395957
H	4.007409	0.585314	-2.473441
H	2.288723	0.857735	-2.278663
H	3.854890	-0.923060	-0.513377
H	-4.910001	1.918842	-2.641720
H	-5.283002	3.063325	-1.354823
H	1.105012	-4.687969	1.216256
H	-0.610917	-4.536238	0.879522
H	-7.075039	0.731500	-2.215407
H	-7.438047	1.859549	-0.901764
H	-7.332366	2.441053	-2.560746
H	-0.187968	-4.303123	3.309948
H	0.902666	-2.950233	3.030525
H	-0.818136	-2.788005	2.671190
H	-1.207007	-1.013690	-1.768417

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	1.733499
O2	C11	1.359867
O2	C17	1.413001
O3	C19	1.412451
O3	C13	1.407060
N4	C20	1.342693
N4	H43	1.008188
N4	C18	1.442582
N5	C20	1.333368
N5	C26	1.317506
N6	C26	1.317996
N6	C22	1.340881
C7	C12	1.390722
C7	C8	1.403272
C7	C10	1.505953
C8	C15	1.503504
C8	C9	1.402208
C9	C16	1.502351
C9	C11	1.398239
C10	H28	1.092889
C10	H27	1.092507
C10	C13	1.528995
C11	C14	1.387593
C12	H29	1.084039
C12	C14	1.383541
C13	H30	1.093124
C13	H31	1.099886
C14	H32	1.082421
C15	H33	1.091231
C15	H34	1.087394
C15	H35	1.093252
C16	H38	1.093659
C16	H37	1.087327
C16	H36	1.090143
C17	H39	1.095350
C17	C18	1.525670
C17	H40	1.091351
C18	H42	1.087002
C18	H41	1.092579
C19	H45	1.097244
C19	C24	1.511136
C19	H44	1.099005
C20	C21	1.412369
C21	C22	1.378491
C22	C23	1.496733
C23	C25	1.527633
C23	H46	1.090807
C23	H47	1.090446
C24	H49	1.091198
C24	H50	1.090378
C24	H48	1.091044
C25	H51	1.090197
C25	H52	1.090326
C25	H53	1.090633
C26	H54	1.084940

Solvation input


CPCM Dielectric	-0.02930970Eh
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	-1554.03652472	Eh
Nuclear Repulsion	2668.69037793	Eh
Electronic Energy	-4222.72690265	Eh
One Electron Energy	-7429.99226221	Eh
Two Electron Energy	3207.26535956	Eh
Potential Energy	-3102.42919447	Eh
Kinetic Energy	1548.39266975	Eh
Virial Ratio	2.00364498
Dispersion correction	-0.033349739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46171	32.08891	1.62719
y	13.85752	-13.20061	0.65691
z	1.70360	-2.26232	-0.55872
μ [Debye]			4.68095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03652472	Eh
Final Single Point Energy	-1554.06987446
CPCM Dielectric	-0.0293097	Eh
Nuclear Repulsion	2668.69037793	Eh
Dispersion correction	-0.033349739	Eh

Report data

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