Pyrimidifen_CONF218_gas

Title:	Pyrimidifen_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345881
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_CONF218_gas
Cl	-0.084653	-1.672487	0.994905
O	3.166572	2.053906	0.122801
O	-4.397043	0.673094	0.940791
N	2.692713	-0.877166	0.228301
N	2.514784	-1.515773	-1.970445
N	0.552330	-2.513434	-2.829207
C	-0.988492	2.035369	0.351189
C	-0.203749	2.311458	1.475983
C	1.196222	2.291481	1.390171
C	-2.493193	1.991842	0.392640
C	1.806046	2.009137	0.165142
C	-0.346298	1.754568	-0.848841
C	-2.995638	0.672564	0.958048
C	1.030096	1.744824	-0.956283
C	-0.825544	2.621644	2.809647
C	2.026021	2.582530	2.609649
C	3.874083	1.123438	-0.666818
C	3.968453	-0.242576	0.000302
C	-4.987108	-0.447362	1.544529
C	1.959351	-1.407629	-0.767404
C	0.635656	-1.854529	-0.568261
C	-0.041998	-2.409643	-1.632497
C	-1.459649	-2.889810	-1.567590
C	-4.825590	-1.738914	0.757481
C	-2.401560	-1.905458	-2.257926
C	1.782735	-2.063821	-2.924820
H	-2.885838	2.108164	-0.620253
H	-2.907564	2.820522	0.971166
H	-0.939997	1.543702	-1.730652
H	-2.616828	0.529791	1.982474
H	-2.578069	-0.147827	0.360871
H	1.482165	1.536771	-1.916636
H	-0.635072	1.825121	3.533131
H	-0.415352	3.537429	3.238121
H	-1.903212	2.750150	2.753083
H	3.083042	2.400246	2.440307
H	1.926676	3.625997	2.917873
H	1.713543	1.974876	3.460866
H	3.457612	1.020367	-1.671380
H	4.880636	1.530576	-0.778895
H	4.461138	-0.146044	0.968685
H	4.590295	-0.890445	-0.618617
H	2.214278	-0.664990	1.086846
H	-6.049028	-0.212151	1.641500
H	-4.597525	-0.588604	2.564040
H	-1.776437	-3.056488	-0.538750
H	-1.504937	-3.851797	-2.080613
H	-5.396844	-2.537462	1.232359
H	-5.193875	-1.622907	-0.262225
H	-3.787291	-2.069624	0.707658
H	-3.425696	-2.276948	-2.240926
H	-2.393665	-0.934221	-1.762180
H	-2.110169	-1.758656	-3.296961
H	2.255240	-2.146239	-3.897988

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	1.730743
O2	C17	1.410617
O2	C11	1.361921
O3	C13	1.401511
O3	C19	1.402889
N4	C18	1.442983
N4	H43	1.005494
N4	C20	1.345600
N5	C20	1.329477
N5	C26	1.321773
N6	C22	1.340191
N6	C26	1.313465
C7	C12	1.389725
C7	C10	1.505901
C7	C8	1.399003
C8	C9	1.402741
C8	C15	1.503830
C9	C16	1.503463
C9	C11	1.397247
C10	C13	1.520734
C10	H27	1.092544
C10	H28	1.092294
C11	C14	1.389084
C12	C14	1.380616
C12	H29	1.083759
C13	H30	1.101512
C13	H31	1.097281
C14	H32	1.081633
C15	H34	1.091105
C15	H33	1.092775
C15	H35	1.086776
C16	H37	1.092563
C16	H36	1.085909
C16	H38	1.091538
C17	H39	1.092345
C17	H40	1.091545
C17	C18	1.523138
C18	H42	1.090634
C18	H41	1.090790
C19	H44	1.091971
C19	C24	1.521065
C19	H45	1.100512
C20	C21	1.411221
C21	C22	1.378392
C22	C23	1.498168
C23	H46	1.089334
C23	H47	1.091175
C23	C25	1.527321
C24	H50	1.090833
C24	H49	1.090363
C24	H48	1.090651
C25	H53	1.089061
C25	H52	1.090471
C25	H51	1.089563
C26	H54	1.084947

Total SCF energy

	Value	Units
Total Energy	-1554.00962764	Eh
Nuclear Repulsion	2721.72314639	Eh
Electronic Energy	-4275.73277403	Eh
One Electron Energy	-7534.65317339	Eh
Two Electron Energy	3258.92039935	Eh
Potential Energy	-3102.47137736	Eh
Kinetic Energy	1548.46174972	Eh
Virial Ratio	2.00358283
Dispersion correction	-0.034415442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.44243	19.80813	0.36570
y	6.67742	-6.90428	-0.22686
z	6.57986	-5.79292	0.78695
μ [Debye]			2.27983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00962764	Eh
Final Single Point Energy	-1554.04404308
Nuclear Repulsion	2721.72314639	Eh
Dispersion correction	-0.034415442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License