Pyrimidifen_CONF236_octanol

Title:	Pyrimidifen_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345761
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_CONF236_octanol
Cl	0.339009	-1.832084	1.575999
O	2.990636	1.943726	-0.301842
O	-4.450273	0.308424	1.130648
N	3.034227	-0.763360	0.780975
N	2.847523	-1.361907	-1.439860
N	0.884459	-2.351922	-2.304994
C	-1.107174	1.909971	0.448007
C	-0.604408	1.731152	-0.848205
C	0.780174	1.740014	-1.083204
C	-2.576379	1.867931	0.775224
C	1.661594	1.910535	-0.008564
C	-0.202058	2.091066	1.487080
C	-3.065888	0.425992	0.909734
C	1.164400	2.093527	1.276727
C	-1.518975	1.510546	-2.020783
C	1.295033	1.589471	-2.486814
C	3.953956	1.527915	0.648053
C	4.221639	0.030311	0.578525
C	-4.878792	0.675033	2.424970
C	2.319862	-1.310172	-0.215445
C	1.027525	-1.836049	-0.012097
C	0.321095	-2.327690	-1.091572
C	-1.088606	-2.822665	-0.950413
C	-6.332995	0.293962	2.581210
C	-1.773488	-3.169644	-2.259786
C	2.113672	-1.885037	-2.400402
H	-3.174952	2.384006	0.020804
H	-2.739223	2.402289	1.714170
H	-0.574292	2.239433	2.494303
H	-2.500587	-0.075161	1.708402
H	-2.859078	-0.117384	-0.016410
H	1.819751	2.251752	2.122198
H	-1.321604	2.222852	-2.824380
H	-1.382954	0.514207	-2.449191
H	-2.570696	1.603967	-1.762062
H	0.835441	0.740924	-2.995076
H	1.060577	2.473844	-3.085657
H	2.371455	1.450901	-2.527862
H	4.876869	2.056498	0.402775
H	3.687004	1.821320	1.665191
H	4.956609	-0.215908	1.347992
H	4.658124	-0.233827	-0.381806
H	2.593307	-0.695538	1.684850
H	-4.759936	1.752442	2.595312
H	-4.271619	0.166068	3.186574
H	-1.670154	-2.060544	-0.424289
H	-1.090368	-3.692273	-0.285788
H	-6.960260	0.807001	1.850454
H	-6.479744	-0.780789	2.464774
H	-6.685734	0.573305	3.574398
H	-1.279298	-3.989962	-2.778568
H	-2.802132	-3.472434	-2.063795
H	-1.804659	-2.317634	-2.939015
H	2.573399	-1.927094	-3.382169

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	1.730930
O2	C11	1.361421
O2	C17	1.415339
O3	C13	1.406822
O3	C19	1.411843
N4	C20	1.342451
N4	C18	1.442514
N4	H43	1.007968
N5	C20	1.334277
N5	C26	1.317134
N6	C22	1.338043
N6	C26	1.318351
C7	C10	1.505789
C7	C8	1.401754
C7	C12	1.389857
C8	C15	1.503343
C8	C9	1.404411
C9	C11	1.400296
C9	C16	1.502619
C10	C13	1.528692
C10	H28	1.092555
C10	H27	1.092599
C11	C14	1.390202
C12	H29	1.084006
C12	C14	1.382556
C13	H30	1.099359
C13	H31	1.093513
C14	H32	1.081361
C15	H34	1.093035
C15	H35	1.087098
C15	H33	1.091835
C16	H36	1.090682
C16	H37	1.093480
C16	H38	1.086081
C17	H39	1.091481
C17	H40	1.091751
C17	C18	1.522927
C18	H41	1.092192
C18	H42	1.087439
C19	H44	1.097248
C19	H45	1.098975
C19	C24	1.511401
C20	C21	1.409976
C21	C22	1.380587
C22	C23	1.500727
C23	H47	1.094508
C23	H46	1.093541
C23	C25	1.517865
C24	H49	1.090955
C24	H50	1.090358
C24	H48	1.091180
C25	H53	1.090066
C25	H52	1.090047
C25	H51	1.089165
C26	H54	1.084889

Solvation input


CPCM Dielectric	-0.02860866Eh
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	-1554.03563706	Eh
Nuclear Repulsion	2709.95337344	Eh
Electronic Energy	-4263.98901050	Eh
One Electron Energy	-7512.31067288	Eh
Two Electron Energy	3248.32166239	Eh
Potential Energy	-3102.42384352	Eh
Kinetic Energy	1548.38820647	Eh
Virial Ratio	2.00364730
Dispersion correction	-0.033647493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76873	25.48433	0.71560
y	8.85081	-8.31631	0.53449
z	-3.10509	5.04843	1.94334
μ [Debye]			5.43633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03563706	Eh
Final Single Point Energy	-1554.06928455
CPCM Dielectric	-0.02860866	Eh
Nuclear Repulsion	2709.95337344	Eh
Dispersion correction	-0.033647493	Eh

Report data

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