Pyrimidifen_CONF443_octanol

Title:	Pyrimidifen_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345722
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_CONF443_octanol
Cl	0.365083	-1.803914	1.413163
O	3.135411	2.241431	0.010141
O	-4.328837	0.188069	0.002711
N	2.905785	-0.680235	0.251055
N	2.412622	-1.232738	-1.922064
N	0.394109	-2.307503	-2.517144
C	-1.018004	1.980797	0.016280
C	-0.303486	2.009280	1.220779
C	1.099585	2.075973	1.212245
C	-2.516995	1.855565	-0.041085
C	1.776356	2.120659	-0.008348
C	-0.309021	2.020729	-1.180837
C	-2.942045	0.395643	0.116635
C	1.070411	2.099193	-1.205312
C	-0.998340	1.943852	2.551079
C	1.852922	2.078479	2.510344
C	3.899567	1.355472	-0.792360
C	4.120699	0.014019	-0.112439
C	-5.079845	0.593642	1.127880
C	2.061590	-1.222274	-0.635424
C	0.821573	-1.785876	-0.257993
C	0.005941	-2.319421	-1.232485
C	-1.310012	-2.968902	-0.935837
C	-6.505322	0.120896	0.961412
C	-1.137825	-4.450783	-0.607449
C	1.567739	-1.772621	-2.779854
H	-2.872599	2.220021	-1.007978
H	-2.992628	2.481338	0.717269
H	-0.851491	2.003524	-2.119078
H	-2.568515	-0.004502	1.070349
H	-2.476192	-0.190940	-0.679742
H	1.585288	2.157173	-2.155943
H	-0.739249	1.028883	3.089079
H	-0.708850	2.776371	3.195349
H	-2.081787	1.967513	2.467411
H	1.592046	1.213191	3.123720
H	2.929752	2.065190	2.367220
H	1.618676	2.962696	3.107808
H	3.453595	1.217275	-1.778631
H	4.870345	1.831386	-0.941396
H	4.688828	0.154231	0.806881
H	4.730726	-0.606061	-0.772956
H	2.602566	-0.600627	1.207820
H	-5.065086	1.684551	1.245764
H	-4.649154	0.169873	2.046073
H	-1.942583	-2.862236	-1.817921
H	-1.817686	-2.465902	-0.112291
H	-6.964181	0.541983	0.065748
H	-6.561576	-0.966600	0.897297
H	-7.101656	0.435790	1.818325
H	-0.530393	-4.597341	0.286230
H	-2.108768	-4.913699	-0.429035
H	-0.660275	-4.984780	-1.429670
H	1.879246	-1.770261	-3.818998

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	1.732475
O2	C11	1.364536
O2	C17	1.418755
O3	C13	1.406861
O3	C19	1.412270
N4	C20	1.338774
N4	C18	1.445729
N4	H43	1.006816
N5	C20	1.333707
N5	C26	1.319509
N6	C26	1.316253
N6	C22	1.342075
C7	C12	1.391884
C7	C10	1.505307
C7	C8	1.400773
C8	C9	1.404681
C8	C15	1.502265
C9	C16	1.500861
C9	C11	1.396375
C10	C13	1.528697
C10	H27	1.092778
C10	H28	1.092208
C11	C14	1.389799
C12	C14	1.381879
C12	H29	1.083912
C13	H30	1.099641
C13	H31	1.093305
C14	H32	1.082663
C15	H34	1.091777
C15	H33	1.092584
C15	H35	1.086930
C16	H36	1.092250
C16	H38	1.092554
C16	H37	1.086381
C17	H39	1.091201
C17	H40	1.091383
C17	C18	1.520095
C18	H41	1.089761
C18	H42	1.092206
C19	H44	1.097359
C19	C24	1.511021
C19	H45	1.099160
C20	C21	1.413416
C21	C22	1.378245
C22	C23	1.497183
C23	H47	1.090399
C23	C25	1.527566
C23	H46	1.090686
C24	H49	1.090836
C24	H48	1.090908
C24	H50	1.090446
C25	H53	1.090529
C25	H52	1.090345
C25	H51	1.090466
C26	H54	1.084833

Solvation input


CPCM Dielectric	-0.02730376Eh
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	-1554.03789156	Eh
Nuclear Repulsion	2706.19998731	Eh
Electronic Energy	-4260.23787887	Eh
One Electron Energy	-7504.40842465	Eh
Two Electron Energy	3244.17054579	Eh
Potential Energy	-3102.43580985	Eh
Kinetic Energy	1548.39791829	Eh
Virial Ratio	2.00364246
Dispersion correction	-0.033398083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12671	22.76581	0.63910
y	5.69066	-5.48479	0.20587
z	7.79711	-6.12433	1.67278
μ [Debye]			4.58161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03789156	Eh
Final Single Point Energy	-1554.07128964
CPCM Dielectric	-0.02730376	Eh
Nuclear Repulsion	2706.19998731	Eh
Dispersion correction	-0.033398083	Eh

Report data

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