Pyrimidifen_CONF88_octanol

Title:	Pyrimidifen_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345686
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_CONF88_octanol
Cl	0.795758	-2.126820	-2.272030
O	2.444443	2.149936	0.025801
O	-3.825484	1.893482	-0.821371
N	3.125113	-0.463450	-1.352977
N	2.937625	-1.058769	0.869669
N	1.162405	-2.407938	1.652578
C	-1.388834	0.526058	0.083487
C	-0.686527	0.778390	1.270266
C	0.610516	1.313350	1.230075
C	-2.779062	-0.053775	0.063404
C	1.193035	1.616003	-0.006462
C	-0.783222	0.852305	-1.124018
C	-3.867797	0.990879	0.257852
C	0.487019	1.395819	-1.182352
C	-1.283024	0.469716	2.615990
C	1.355814	1.570700	2.508947
C	3.335799	1.999475	-1.064359
C	4.021856	0.641798	-1.099131
C	-4.546655	3.087965	-0.622119
C	2.486535	-1.141423	-0.382139
C	1.355253	-1.938609	-0.646080
C	0.688763	-2.531912	0.407306
C	-0.576319	-3.311805	0.196571
C	-6.049836	2.904084	-0.532107
C	-1.295617	-3.715368	1.470794
C	2.265020	-1.700249	1.802999
H	-2.905588	-0.823703	0.827352
H	-2.948019	-0.557572	-0.892303
H	-1.310906	0.664374	-2.051160
H	-3.719534	1.519899	1.210223
H	-4.841837	0.488304	0.321394
H	0.910574	1.627579	-2.150195
H	-2.319398	0.148304	2.558767
H	-0.729182	-0.323233	3.125036
H	-1.256527	1.340229	3.274275
H	1.247174	0.744974	3.212497
H	2.420335	1.719400	2.349514
H	0.977883	2.463328	3.015633
H	2.856656	2.214412	-2.023468
H	4.102749	2.762943	-0.922376
H	4.554817	0.463296	-0.167502
H	4.767825	0.670018	-1.895861
H	2.700424	-0.475114	-2.267546
H	-4.307871	3.725601	-1.476271
H	-4.183590	3.607229	0.275916
H	-0.341613	-4.202057	-0.395764
H	-1.247635	-2.720405	-0.431854
H	-6.534794	3.881139	-0.500453
H	-6.437625	2.369022	-1.400824
H	-6.353427	2.363385	0.365427
H	-0.693547	-4.377897	2.091268
H	-1.567909	-2.849974	2.075535
H	-2.215181	-4.243719	1.217872
H	2.658556	-1.625261	2.811138

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	1.729789
O2	C11	1.360936
O2	C17	1.416193
O3	C19	1.409460
O3	C13	1.407553
N4	C20	1.345346
N4	H43	1.008431
N4	C18	1.445738
N5	C20	1.333168
N5	C26	1.317194
N6	C26	1.318791
N6	C22	1.338062
C7	C10	1.506434
C7	C8	1.401910
C7	C12	1.389702
C8	C15	1.504015
C8	C9	1.403609
C9	C16	1.502402
C9	C11	1.399982
C10	H28	1.093496
C10	H27	1.091977
C10	C13	1.521334
C11	C14	1.389121
C12	H29	1.083218
C12	C14	1.382867
C13	H30	1.099479
C13	H31	1.097895
C14	H32	1.081588
C15	H34	1.092994
C15	H33	1.086578
C15	H35	1.091712
C16	H36	1.090233
C16	H37	1.086617
C16	H38	1.093777
C17	H39	1.093465
C17	H40	1.091446
C17	C18	1.521568
C18	H42	1.091808
C18	H41	1.088045
C19	H44	1.092325
C19	C24	1.517059
C19	H45	1.099053
C20	C21	1.408889
C21	C22	1.380521
C22	C23	1.501025
C23	H46	1.094759
C23	H47	1.093315
C23	C25	1.517859
C24	H48	1.091248
C24	H49	1.091486
C24	H50	1.090913
C25	H53	1.090285
C25	H52	1.090303
C25	H51	1.089230
C26	H54	1.084822

Solvation input


CPCM Dielectric	-0.02952382Eh
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	-1554.03369575	Eh
Nuclear Repulsion	2746.88227702	Eh
Electronic Energy	-4300.91597278	Eh
One Electron Energy	-7587.17785657	Eh
Two Electron Energy	3286.26188379	Eh
Potential Energy	-3102.43599610	Eh
Kinetic Energy	1548.40230034	Eh
Virial Ratio	2.00363691
Dispersion correction	-0.035735966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.09485	26.88473	-0.21011
y	13.47567	-12.94220	0.53346
z	14.55481	-15.41149	-0.85667
μ [Debye]			2.62018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03369575	Eh
Final Single Point Energy	-1554.06943172
CPCM Dielectric	-0.02952382	Eh
Nuclear Repulsion	2746.88227702	Eh
Dispersion correction	-0.035735966	Eh

Report data

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