Pyrimidifen_CONF513_octanol

Title:	Pyrimidifen_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345706
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_CONF513_octanol
Cl	1.149614	0.246847	-2.715233
O	2.878784	1.166973	1.844825
O	-3.639272	-0.189436	1.024021
N	3.054448	-0.520927	-0.516214
N	1.738681	-2.210820	0.323609
N	-0.418427	-2.654219	-0.535230
C	-1.084821	1.570085	0.625313
C	-0.064825	2.316024	0.011836
C	1.269161	2.183866	0.421973
C	-2.517329	1.771606	0.188163
C	1.578050	1.272418	1.436816
C	-0.739385	0.680349	1.635645
C	-3.598069	1.216742	1.092200
C	0.575072	0.533375	2.045066
C	-0.422490	3.271820	-1.092184
C	2.355988	3.001156	-0.219890
C	3.453066	-0.128269	1.916142
C	4.002857	-0.588241	0.572290
C	-4.567505	-0.751175	1.925443
C	1.917081	-1.228885	-0.562216
C	0.905073	-0.968387	-1.507766
C	-0.266998	-1.694806	-1.456363
C	-1.391498	-1.444727	-2.418238
C	-4.588726	-2.251875	1.758697
C	-2.696550	-2.132525	-2.061849
C	0.592979	-2.862610	0.283446
H	-2.665835	1.375822	-0.823753
H	-2.714745	2.843919	0.104015
H	-1.494378	0.083135	2.127169
H	-4.564443	1.634378	0.777204
H	-3.434774	1.553087	2.126114
H	0.805391	-0.157334	2.846388
H	-0.885050	4.181099	-0.697282
H	0.439530	3.582802	-1.676614
H	-1.137322	2.834276	-1.789528
H	3.323901	2.836855	0.245864
H	2.463074	2.766814	-1.281360
H	2.144845	4.069868	-0.152290
H	4.281471	-0.066413	2.624240
H	2.747273	-0.860693	2.310833
H	4.386716	-1.604116	0.690351
H	4.846166	0.037288	0.282358
H	3.138461	0.267154	-1.136854
H	-5.570825	-0.338862	1.748303
H	-4.299643	-0.491177	2.958914
H	-1.063777	-1.761318	-3.414372
H	-1.554471	-0.366995	-2.500126
H	-5.271539	-2.692585	2.485839
H	-4.931845	-2.541330	0.764386
H	-3.601234	-2.686324	1.922207
H	-2.599689	-3.217036	-2.040650
H	-3.066821	-1.808621	-1.089892
H	-3.454885	-1.881050	-2.803815
H	0.471534	-3.658537	1.010636

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	1.730483
O2	C11	1.367296
O2	C17	1.418639
O3	C13	1.408433
O3	C19	1.410577
N4	C18	1.445286
N4	C20	1.340494
N4	H43	1.006640
N5	C20	1.334432
N5	C26	1.318740
N6	C22	1.338615
N6	C26	1.317801
C7	C12	1.389866
C7	C10	1.511221
C7	C8	1.404696
C8	C9	1.401855
C8	C15	1.503440
C9	C11	1.398591
C9	C16	1.503710
C10	H28	1.093576
C10	H27	1.096664
C10	C13	1.514317
C11	C14	1.386405
C12	H29	1.080868
C12	C14	1.384566
C13	H31	1.099441
C13	H30	1.098873
C14	H32	1.082702
C15	H35	1.090284
C15	H33	1.093937
C15	H34	1.086898
C16	H37	1.092292
C16	H38	1.091465
C16	H36	1.086636
C17	C18	1.523083
C17	H39	1.091551
C17	H40	1.091041
C18	H42	1.089274
C18	H41	1.092377
C19	H44	1.099105
C19	H45	1.098823
C19	C24	1.510084
C20	C21	1.409285
C21	C22	1.379883
C22	C23	1.500748
C23	H47	1.093056
C23	H46	1.095406
C23	C25	1.517643
C24	H49	1.090949
C24	H48	1.090502
C24	H50	1.091156
C25	H52	1.089364
C25	H53	1.090333
C25	H51	1.089034
C26	H54	1.084921

Solvation input


CPCM Dielectric	-0.02684948Eh
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	-1554.03544965	Eh
Nuclear Repulsion	2770.61939907	Eh
Electronic Energy	-4324.65484872	Eh
One Electron Energy	-7634.74327438	Eh
Two Electron Energy	3310.08842566	Eh
Potential Energy	-3102.43259370	Eh
Kinetic Energy	1548.39714405	Eh
Virial Ratio	2.00364138
Dispersion correction	-0.035539190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.54607	23.74628	0.20021
y	3.46674	-2.50390	0.96284
z	8.93469	-9.11946	-0.18477
μ [Debye]			2.54343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03544965	Eh
Final Single Point Energy	-1554.07098884
CPCM Dielectric	-0.02684948	Eh
Nuclear Repulsion	2770.61939907	Eh
Dispersion correction	-0.035539190	Eh

Report data

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