Pyrimidifen_CONF141_octanol

Title:	Pyrimidifen_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345792
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_CONF141_octanol
Cl	0.688005	-1.735922	-2.139338
O	2.337398	2.316667	0.072031
O	-4.010425	1.944339	0.559325
N	3.041853	-0.320794	-0.912592
N	2.893407	-1.382843	1.121070
N	1.138802	-2.884545	1.622514
C	-1.405196	0.567785	0.606664
C	-1.030534	1.079449	-0.641459
C	0.248019	1.637014	-0.823124
C	-2.745436	-0.063805	0.887486
C	1.123693	1.718266	0.260605
C	-0.502901	0.661985	1.663150
C	-3.756870	0.907936	1.473369
C	0.740518	1.242817	1.509255
C	-1.946209	1.026998	-1.831854
C	0.660949	2.127746	-2.180532
C	3.497015	1.651315	0.548919
C	4.027811	0.630602	-0.449065
C	-4.922615	2.902538	1.044852
C	2.416528	-1.193508	-0.109570
C	1.271268	-1.909627	-0.519032
C	0.638577	-2.732595	0.386903
C	-0.596392	-3.511168	0.054890
C	-5.174341	3.937538	-0.026129
C	-0.262136	-4.848287	-0.603061
C	2.238027	-2.216926	1.905740
H	-2.613944	-0.863132	1.621408
H	-3.165161	-0.542679	0.001428
H	-0.783927	0.277272	2.637128
H	-3.371100	1.311919	2.421071
H	-4.683875	0.367749	1.714945
H	1.402966	1.318518	2.361963
H	-2.014966	1.998739	-2.323801
H	-1.578496	0.321725	-2.581355
H	-2.958755	0.728950	-1.579635
H	1.721016	2.362668	-2.232896
H	0.450563	1.386062	-2.952659
H	0.118484	3.033678	-2.463229
H	4.259926	2.418077	0.694800
H	3.323185	1.182976	1.518611
H	4.876581	0.116949	0.007361
H	4.404602	1.138739	-1.335843
H	2.617500	-0.123777	-1.804214
H	-4.527632	3.384433	1.950303
H	-5.868965	2.422690	1.331917
H	-1.252680	-2.931092	-0.595632
H	-1.138735	-3.687532	0.984549
H	-5.602838	3.487897	-0.923043
H	-5.878536	4.685169	0.339993
H	-4.255744	4.455061	-0.306520
H	0.260921	-4.713507	-1.550032
H	0.367143	-5.459423	0.044740
H	-1.174704	-5.409188	-0.805939
H	2.649750	-2.359018	2.899302

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	1.730827
O2	C11	1.366281
O2	C17	1.419446
O3	C13	1.404955
O3	C19	1.409245
N4	C18	1.446418
N4	C20	1.340711
N4	H43	1.006917
N5	C26	1.319441
N5	C20	1.333318
N6	C26	1.316901
N6	C22	1.341659
C7	C10	1.507982
C7	C12	1.392542
C7	C8	1.399994
C8	C15	1.502748
C8	C9	1.406620
C9	C11	1.395663
C9	C16	1.501295
C10	H27	1.093094
C10	H28	1.091141
C10	C13	1.520045
C11	C14	1.389965
C12	H29	1.084257
C12	C14	1.380993
C13	H30	1.100073
C13	H31	1.099772
C14	H32	1.082441
C15	H35	1.085217
C15	H33	1.091339
C15	H34	1.092874
C16	H38	1.093114
C16	H36	1.087048
C16	H37	1.091118
C17	C18	1.523014
C17	H40	1.090807
C17	H39	1.091439
C18	H42	1.089289
C18	H41	1.092051
C19	H44	1.099125
C19	H45	1.099199
C19	C24	1.510494
C20	C21	1.411420
C21	C22	1.377785
C22	C23	1.497183
C23	C25	1.527257
C23	H46	1.091046
C23	H47	1.090645
C24	H49	1.090361
C24	H50	1.090995
C24	H48	1.090982
C25	H53	1.090206
C25	H51	1.090187
C25	H52	1.090470
C26	H54	1.084837

Solvation input


CPCM Dielectric	-0.02660498Eh
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	-1554.03691536	Eh
Nuclear Repulsion	2728.33423482	Eh
Electronic Energy	-4282.37115017	Eh
One Electron Energy	-7549.78333088	Eh
Two Electron Energy	3267.41218070	Eh
Potential Energy	-3102.44475390	Eh
Kinetic Energy	1548.40783855	Eh
Virial Ratio	2.00363540
Dispersion correction	-0.034366730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.23178	24.12575	-0.10603
y	12.29223	-12.01625	0.27598
z	2.22763	-2.66227	-0.43464
μ [Debye]			1.33613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03691536	Eh
Final Single Point Energy	-1554.07128209
CPCM Dielectric	-0.02660498	Eh
Nuclear Repulsion	2728.33423482	Eh
Dispersion correction	-0.034366730	Eh

Report data

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