Pyrimidifen_CONF276_octanol

Title:	Pyrimidifen_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345744
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_CONF276_octanol
Cl	0.425349	-2.220287	1.458266
O	3.252898	2.170557	0.386660
O	-4.160634	-0.008253	1.130453
N	2.957053	-0.923821	0.490575
N	2.262001	-0.709630	-1.699012
N	0.105181	-1.385717	-2.391901
C	-0.861941	1.556593	0.347954
C	-0.194587	2.035000	-0.789452
C	1.193304	2.232299	-0.775265
C	-2.326365	1.208665	0.265419
C	1.900804	1.984325	0.406063
C	-0.133474	1.373993	1.517035
C	-2.872379	0.450346	1.460800
C	1.231428	1.597224	1.557236
C	-0.975775	2.290741	-2.048692
C	1.912091	2.683163	-2.016098
C	4.093230	1.224001	1.025549
C	4.152975	-0.128354	0.331696
C	-4.769087	-0.744631	2.166800
C	2.012753	-1.093500	-0.446031
C	0.762819	-1.677799	-0.151027
C	-0.179535	-1.800740	-1.151917
C	-1.531912	-2.399230	-0.892233
C	-6.121664	-1.228846	1.701384
C	-2.483113	-2.371497	-2.074052
C	1.306258	-0.878133	-2.589622
H	-2.488656	0.592783	-0.625422
H	-2.926059	2.112802	0.113005
H	-0.619708	1.038477	2.423691
H	-2.908067	1.095753	2.350433
H	-2.218853	-0.397622	1.710659
H	1.764873	1.439475	2.485916
H	-1.120102	1.372080	-2.624735
H	-1.967424	2.689466	-1.836157
H	-0.482762	3.005351	-2.704182
H	1.620299	2.094393	-2.886103
H	1.688044	3.726867	-2.250763
H	2.991183	2.601889	-1.919143
H	5.092071	1.662088	0.998645
H	3.834872	1.096176	2.081739
H	4.994223	-0.675786	0.763799
H	4.362198	-0.004789	-0.728832
H	2.715659	-1.169397	1.437838
H	-4.878868	-0.124589	3.067578
H	-4.140494	-1.600996	2.449176
H	-1.988551	-1.883922	-0.043336
H	-1.392733	-3.431292	-0.554910
H	-6.604508	-1.797759	2.496479
H	-6.777840	-0.396471	1.442762
H	-6.034034	-1.881130	0.831187
H	-3.439169	-2.805426	-1.779916
H	-2.675240	-1.356102	-2.420872
H	-2.105253	-2.945345	-2.919368
H	1.535918	-0.559462	-3.600998

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	1.731474
O2	C11	1.364997
O2	C17	1.417852
O3	C13	1.406785
O3	C19	1.409426
N4	C20	1.340792
N4	C18	1.445074
N4	H43	1.007912
N5	C20	1.333957
N5	C26	1.317203
N6	C26	1.318833
N6	C22	1.338233
C7	C8	1.402828
C7	C10	1.507449
C7	C12	1.389517
C8	C9	1.401916
C8	C15	1.503776
C9	C11	1.399137
C9	C16	1.503196
C10	C13	1.517272
C10	H28	1.095594
C10	H27	1.095101
C11	C14	1.386763
C12	C14	1.383620
C12	H29	1.082137
C13	H30	1.099668
C13	H31	1.099352
C14	H32	1.082541
C15	H33	1.093889
C15	H35	1.087840
C15	H34	1.089734
C16	H38	1.086483
C16	H37	1.092970
C16	H36	1.090276
C17	H40	1.094818
C17	H39	1.091021
C17	C18	1.521140
C18	H41	1.092746
C18	H42	1.088008
C19	H45	1.099194
C19	C24	1.510146
C19	H44	1.099047
C20	C21	1.410946
C21	C22	1.380191
C22	C23	1.501516
C23	H46	1.093018
C23	H47	1.094673
C23	C25	1.517316
C24	H49	1.091009
C24	H48	1.090402
C24	H50	1.091053
C25	H53	1.089330
C25	H52	1.090057
C25	H51	1.090346
C26	H54	1.084978

Solvation input


CPCM Dielectric	-0.02765439Eh
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	-1554.03382595	Eh
Nuclear Repulsion	2759.32271856	Eh
Electronic Energy	-4313.35654451	Eh
One Electron Energy	-7611.23531480	Eh
Two Electron Energy	3297.87877029	Eh
Potential Energy	-3102.42813631	Eh
Kinetic Energy	1548.39431036	Eh
Virial Ratio	2.00364217
Dispersion correction	-0.036024592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50193	24.25370	0.75177
y	6.74274	-7.33269	-0.58995
z	-3.88646	5.67605	1.78959
μ [Debye]			5.15668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03382595	Eh
Final Single Point Energy	-1554.06985054
CPCM Dielectric	-0.02765439	Eh
Nuclear Repulsion	2759.32271856	Eh
Dispersion correction	-0.036024592	Eh

Report data

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