Pyrimidifen_CONF468_gas

Title:	Pyrimidifen_CONF468_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345830
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_CONF468_gas
Cl	1.643473	-1.671841	2.014134
O	2.251628	2.296683	-0.763908
O	-4.009276	1.518509	-0.392957
N	3.258374	-0.340034	-0.150186
N	2.151869	-1.356003	-1.891120
N	0.280393	-2.754301	-1.533789
C	-1.352242	0.578244	0.415748
C	-0.474497	1.116081	1.361702
C	0.748387	1.676935	0.959134
C	-2.671810	-0.050204	0.781020
C	1.065741	1.725953	-0.397835
C	-1.011597	0.659762	-0.929646
C	-3.804335	0.961507	0.871520
C	0.172837	1.234153	-1.341473
C	-0.784839	1.095516	2.832802
C	1.707814	2.201618	1.989174
C	3.060417	1.612505	-1.696797
C	3.954843	0.570492	-1.028043
C	-4.950490	2.555837	-0.410348
C	2.289872	-1.172868	-0.580107
C	1.428947	-1.842506	0.305670
C	0.403419	-2.607454	-0.213296
C	-0.601135	-3.286168	0.672420
C	-5.073651	3.083518	-1.821835
C	-1.724803	-3.977998	-0.077840
C	1.168171	-2.139263	-2.287134
H	-2.614511	-0.590244	1.728192
H	-2.936612	-0.799708	0.030872
H	-1.693312	0.267825	-1.672872
H	-3.550391	1.739531	1.608466
H	-4.717798	0.465571	1.236815
H	0.392777	1.294949	-2.398795
H	-1.785582	0.733931	3.052178
H	-0.085430	0.456368	3.376554
H	-0.705664	2.092360	3.269849
H	1.945054	1.439339	2.735026
H	2.639163	2.540946	1.544536
H	1.287465	3.049433	2.534405
H	2.470783	1.138552	-2.482616
H	3.693994	2.362998	-2.174273
H	4.713889	1.065446	-0.421553
H	4.479017	0.014486	-1.808364
H	3.248842	-0.109439	0.828194
H	-4.645936	3.366351	0.268351
H	-5.929853	2.201443	-0.054218
H	-1.011425	-2.540538	1.359438
H	-0.075418	-4.002494	1.311441
H	-5.412602	2.305474	-2.505444
H	-5.794976	3.899907	-1.857159
H	-4.117307	3.461342	-2.182157
H	-1.349290	-4.758299	-0.736624
H	-2.417792	-4.433058	0.629695
H	-2.283241	-3.276068	-0.695315
H	1.074703	-2.282336	-3.358512

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	1.730317
O2	C11	1.366042
O2	C17	1.411567
O3	C19	1.400798
O3	C13	1.396837
N4	C20	1.347754
N4	H43	1.005232
N4	C18	1.443870
N5	C20	1.330916
N5	C26	1.318327
N6	C26	1.316795
N6	C22	1.334317
C7	C10	1.506529
C7	C12	1.390241
C7	C8	1.398046
C8	C15	1.503619
C8	C9	1.404302
C9	C11	1.394447
C9	C16	1.502257
C10	H27	1.091816
C10	H28	1.092977
C10	C13	1.521303
C11	C14	1.389100
C12	H29	1.082005
C12	C14	1.379279
C13	H30	1.101317
C13	H31	1.101729
C14	H32	1.081665
C15	H34	1.092405
C15	H33	1.086442
C15	H35	1.091319
C16	H37	1.086397
C16	H36	1.092542
C16	H38	1.092136
C17	H39	1.090785
C17	H40	1.092082
C17	C18	1.527423
C18	H41	1.090395
C18	H42	1.092155
C19	H45	1.100716
C19	C24	1.511923
C19	H44	1.100145
C20	C21	1.405065
C21	C22	1.380644
C22	C23	1.501424
C23	H46	1.093753
C23	C25	1.517942
C23	H47	1.094463
C24	H49	1.089976
C24	H48	1.089753
C24	H50	1.089576
C25	H53	1.088960
C25	H51	1.088061
C25	H52	1.089917
C26	H54	1.084923

Total SCF energy

	Value	Units
Total Energy	-1554.00825848	Eh
Nuclear Repulsion	2753.60310220	Eh
Electronic Energy	-4307.61136067	Eh
One Electron Energy	-7599.21919132	Eh
Two Electron Energy	3291.60783065	Eh
Potential Energy	-3102.48704664	Eh
Kinetic Energy	1548.47878817	Eh
Virial Ratio	2.00357090
Dispersion correction	-0.035349296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28860	26.35928	0.07068
y	12.78488	-12.37356	0.41132
z	0.30519	0.33122	0.63642
μ [Debye]			1.93445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00825848	Eh
Final Single Point Energy	-1554.04360777
Nuclear Repulsion	2753.6031022	Eh
Dispersion correction	-0.035349296	Eh

Report data

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