Pyrimidifen_CONF17_octanol

Title:	Pyrimidifen_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345780
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_CONF17_octanol
Cl	2.643053	-2.739465	-0.995020
O	2.820521	1.704221	0.158297
O	-3.587081	1.320190	1.010389
N	2.586029	-0.842168	1.343886
N	0.287874	-0.747458	1.470026
N	-1.107336	-1.828892	-0.098567
C	-1.217635	2.490168	-0.423847
C	-0.466137	1.797576	-1.385850
C	0.888446	1.515905	-1.158436
C	-2.677017	2.812831	-0.617471
C	1.491459	1.954718	0.025520
C	-0.588387	2.889336	0.749973
C	-3.615165	1.646037	-0.357717
C	0.753348	2.638135	0.981118
C	-1.085118	1.325758	-2.672494
C	1.690039	0.761542	-2.181236
C	3.386257	1.490464	1.436038
C	2.775379	0.311554	2.191583
C	-4.447909	0.252012	1.336231
C	1.383097	-1.210710	0.869007
C	1.234442	-2.077012	-0.234934
C	-0.032443	-2.345351	-0.711014
C	-0.292952	-3.224304	-1.895144
C	-4.425869	0.029415	2.829942
C	-0.398949	-4.692447	-1.489408
C	-0.880145	-1.077870	0.961353
H	-2.867016	3.174160	-1.630456
H	-2.958486	3.635919	0.044602
H	-1.156088	3.427296	1.500071
H	-3.331411	0.778108	-0.969811
H	-4.633497	1.926419	-0.663969
H	1.208453	2.981313	1.901596
H	-0.455950	1.562791	-3.531495
H	-1.224016	0.241446	-2.673185
H	-2.059560	1.768995	-2.861970
H	2.580132	0.305022	-1.755415
H	1.106347	-0.034907	-2.641464
H	2.024559	1.416825	-2.990850
H	4.441484	1.297964	1.236410
H	3.340165	2.384363	2.067529
H	1.817009	0.571982	2.632660
H	3.448099	0.064394	3.015928
H	3.399690	-1.169896	0.846038
H	-4.141745	-0.664177	0.811253
H	-5.473482	0.472956	1.007235
H	0.485346	-3.103608	-2.649795
H	-1.232558	-2.904265	-2.347048
H	-4.780018	0.908268	3.370592
H	-5.078414	-0.805328	3.087783
H	-3.423437	-0.210434	3.188136
H	0.532702	-5.059812	-1.058150
H	-1.191328	-4.841195	-0.755220
H	-0.629521	-5.310075	-2.357783
H	-1.749347	-0.678376	1.470112

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	1.732270
O2	C11	1.358964
O2	C17	1.413638
O3	C13	1.406655
O3	C19	1.410036
N4	H43	1.008614
N4	C20	1.344760
N4	C18	1.444132
N5	C20	1.332419
N5	C26	1.316126
N6	C26	1.318742
N6	C22	1.340603
C7	C12	1.390375
C7	C8	1.403525
C7	C10	1.507116
C8	C15	1.503730
C8	C9	1.402124
C9	C16	1.502576
C9	C11	1.399262
C10	H27	1.092152
C10	H28	1.093179
C10	C13	1.519540
C11	C14	1.387456
C12	H29	1.083666
C12	C14	1.384479
C13	H30	1.099307
C13	H31	1.099729
C14	H32	1.082669
C15	H33	1.090834
C15	H35	1.087151
C15	H34	1.093172
C16	H36	1.087198
C16	H38	1.093972
C16	H37	1.089421
C17	H39	1.091060
C17	C18	1.527694
C17	H40	1.095427
C18	H41	1.086667
C18	H42	1.092330
C19	C24	1.510367
C19	H45	1.099479
C19	H44	1.099427
C20	C21	1.411121
C21	C22	1.379730
C22	C23	1.497527
C23	H46	1.090786
C23	C25	1.526860
C23	H47	1.090643
C24	H50	1.091192
C24	H49	1.090455
C24	H48	1.090920
C25	H51	1.090373
C25	H52	1.090423
C25	H53	1.090277
C26	H54	1.083487

Solvation input


CPCM Dielectric	-0.02913278Eh
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	-1554.03720413	Eh
Nuclear Repulsion	2744.82264900	Eh
Electronic Energy	-4298.85985313	Eh
One Electron Energy	-7583.18951698	Eh
Two Electron Energy	3284.32966385	Eh
Potential Energy	-3102.43445961	Eh
Kinetic Energy	1548.39725548	Eh
Virial Ratio	2.00364244
Dispersion correction	-0.034951936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.56292	25.30654	0.74362
y	6.16495	-6.43816	-0.27321
z	-1.02264	0.92639	-0.09625
μ [Debye]			2.02847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03720413	Eh
Final Single Point Energy	-1554.07215606
CPCM Dielectric	-0.02913278	Eh
Nuclear Repulsion	2744.822649	Eh
Dispersion correction	-0.034951936	Eh

Report data

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