Pyrimidifen_CONF330_octanol

Title:	Pyrimidifen_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345736
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_CONF330_octanol
Cl	2.554271	-2.666424	1.157758
O	3.029168	1.874955	0.405837
O	-4.559024	1.220967	-0.710285
N	3.012258	-0.585400	-0.958720
N	0.865534	-0.660228	-1.795608
N	-0.787137	-2.084082	-0.888742
C	-1.098606	2.255124	0.173486
C	-0.497569	1.579241	1.245769
C	0.898006	1.459134	1.313974
C	-2.594036	2.362238	0.030399
C	1.681748	2.013642	0.294260
C	-0.287507	2.807503	-0.809689
C	-3.155828	1.136055	-0.675198
C	1.091038	2.697735	-0.758663
C	-1.339953	1.003875	2.351024
C	1.543044	0.749408	2.470990
C	3.820570	1.733177	-0.758108
C	3.367733	0.609107	-1.685576
C	-5.159753	0.121884	-1.357861
C	1.771947	-1.095673	-0.919897
C	1.393364	-2.090342	0.008910
C	0.099451	-2.565566	-0.004981
C	-0.409463	-3.586895	0.964354
C	-6.661757	0.275196	-1.311995
C	-0.957750	-2.926796	2.227649
C	-0.348893	-1.166615	-1.726810
H	-2.841234	3.253072	-0.552194
H	-3.078094	2.482007	1.002084
H	-0.741337	3.340283	-1.637512
H	-2.837551	0.218467	-0.158127
H	-2.742801	1.080941	-1.693221
H	1.690895	3.147340	-1.539812
H	-0.891568	0.115912	2.792702
H	-1.470670	1.727061	3.161328
H	-2.335260	0.719656	2.015961
H	1.324422	1.253561	3.415198
H	1.175847	-0.273461	2.572272
H	2.623719	0.694590	2.377916
H	3.884089	2.664060	-1.332248
H	4.823064	1.525510	-0.381015
H	4.189843	0.406745	-2.377284
H	2.515058	0.905221	-2.290139
H	3.680187	-0.922464	-0.282442
H	-4.862973	-0.818476	-0.872022
H	-4.819065	0.056713	-2.400881
H	0.371682	-4.300999	1.226627
H	-1.206107	-4.146967	0.472871
H	-7.134456	-0.571294	-1.810963
H	-7.029227	0.303115	-0.285067
H	-6.988156	1.184446	-1.818893
H	-1.350506	-3.680734	2.910534
H	-0.184932	-2.368948	2.758406
H	-1.769167	-2.238280	1.989365
H	-1.065909	-0.784095	-2.445547

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	1.731885
O2	C11	1.359126
O2	C17	1.414633
O3	C13	1.406201
O3	C19	1.410040
N4	H43	1.008510
N4	C18	1.442751
N4	C20	1.341737
N5	C20	1.333442
N5	C26	1.317571
N6	C26	1.317635
N6	C22	1.341230
C7	C10	1.506074
C7	C8	1.402802
C7	C12	1.389114
C8	C15	1.504076
C8	C9	1.402393
C9	C16	1.502821
C9	C11	1.400552
C10	H28	1.092167
C10	H27	1.092752
C10	C13	1.522170
C11	C14	1.387649
C12	C14	1.383849
C12	H29	1.084024
C13	H31	1.100000
C13	H30	1.100287
C14	H32	1.082667
C15	H34	1.093928
C15	H35	1.087972
C15	H33	1.088396
C16	H38	1.086060
C16	H36	1.092472
C16	H37	1.091491
C17	H40	1.091017
C17	H39	1.095543
C17	C18	1.526038
C18	H41	1.093286
C18	H42	1.086386
C19	H44	1.099270
C19	H45	1.099184
C19	C24	1.510505
C20	C21	1.412577
C21	C22	1.378493
C22	C23	1.497236
C23	H46	1.090376
C23	H47	1.090815
C23	C25	1.527175
C24	H49	1.091052
C24	H48	1.090394
C24	H50	1.090971
C25	H53	1.090519
C25	H51	1.090418
C25	H52	1.090938
C26	H54	1.084904

Solvation input


CPCM Dielectric	-0.02813096Eh
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	-1554.03718406	Eh
Nuclear Repulsion	2707.97831230	Eh
Electronic Energy	-4262.01549636	Eh
One Electron Energy	-7508.55798689	Eh
Two Electron Energy	3246.54249053	Eh
Potential Energy	-3102.43527955	Eh
Kinetic Energy	1548.39809548	Eh
Virial Ratio	2.00364189
Dispersion correction	-0.034015772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82258	30.34056	1.51799
y	8.14562	-8.53861	-0.39299
z	2.75125	-2.94336	-0.19210
μ [Debye]			4.01542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03718406	Eh
Final Single Point Energy	-1554.07119984
CPCM Dielectric	-0.02813096	Eh
Nuclear Repulsion	2707.9783123	Eh
Dispersion correction	-0.034015772	Eh

Report data

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