Pyrimidifen_CONF476_gas

Title:	Pyrimidifen_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345825
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_CONF476_gas
Cl	0.679096	0.594281	-2.575016
O	3.064530	1.185356	1.689528
O	-3.343369	-0.393582	0.959933
N	2.888186	-0.346640	-0.769998
N	1.685566	-2.066608	0.166088
N	-0.581643	-2.451623	-0.382700
C	-1.012723	1.615608	0.973791
C	-0.080347	2.442161	0.330219
C	1.292454	2.289729	0.559684
C	-2.485409	1.818738	0.711816
C	1.723490	1.309029	1.457175
C	-0.547883	0.650865	1.855683
C	-3.443070	0.911821	1.456160
C	0.802804	0.505889	2.110996
C	-0.582887	3.483904	-0.630763
C	2.299351	3.149670	-0.155049
C	3.632586	-0.104471	1.604313
C	3.974603	-0.495372	0.168465
C	-4.082034	-1.334451	1.694164
C	1.735285	-1.037436	-0.673928
C	0.596810	-0.705323	-1.432015
C	-0.563258	-1.425928	-1.242885
C	-1.821161	-1.154445	-2.006158
C	-4.001651	-2.678974	1.006392
C	-1.848213	-1.932893	-3.320077
C	0.537312	-2.712277	0.256406
H	-2.692908	1.727009	-0.359792
H	-2.755227	2.848882	0.968825
H	-1.234789	-0.014313	2.358626
H	-4.466932	1.294606	1.328650
H	-3.235071	0.945677	2.536973
H	1.129419	-0.243940	2.819214
H	0.212361	4.090541	-1.053603
H	-1.116016	3.026164	-1.466983
H	-1.283476	4.167955	-0.147280
H	3.318045	2.885722	0.114706
H	2.203961	3.059896	-1.239539
H	2.171859	4.205912	0.087773
H	4.555696	-0.079707	2.187256
H	2.988953	-0.866737	2.046255
H	4.330272	-1.528032	0.169930
H	4.791095	0.125417	-0.201727
H	2.861615	0.503301	-1.305621
H	-5.132497	-1.019022	1.786018
H	-3.690475	-1.410898	2.720079
H	-1.925129	-0.086933	-2.203950
H	-2.659244	-1.446168	-1.377167
H	-4.497622	-2.654473	0.035474
H	-2.965322	-2.976349	0.846978
H	-4.494595	-3.439650	1.612145
H	-2.781430	-1.752501	-3.853420
H	-1.028423	-1.640832	-3.976661
H	-1.769277	-3.004338	-3.137206
H	0.519207	-3.554109	0.940872

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	1.732684
O2	C11	1.366628
O2	C17	1.411950
O3	C13	1.400092
O3	C19	1.403551
N4	H43	1.004986
N4	C18	1.443307
N4	C20	1.347445
N5	C20	1.329396
N5	C26	1.320429
N6	C22	1.338771
N6	C26	1.314708
C7	C10	1.509535
C7	C8	1.402391
C7	C12	1.387277
C8	C9	1.400169
C8	C15	1.503749
C9	C11	1.397517
C9	C16	1.504720
C10	H27	1.095360
C10	H28	1.095469
C10	C13	1.514484
C11	C14	1.385705
C12	C14	1.382229
C12	H29	1.080395
C13	H31	1.101166
C13	H30	1.100489
C14	H32	1.081894
C15	H35	1.092019
C15	H34	1.092253
C15	H33	1.085920
C16	H37	1.092372
C16	H36	1.086358
C16	H38	1.091267
C17	H40	1.091158
C17	H39	1.092048
C17	C18	1.526905
C18	H41	1.092195
C18	H42	1.090450
C19	H44	1.100639
C19	C24	1.512360
C19	H45	1.100756
C20	C21	1.407523
C21	C22	1.378695
C22	C23	1.496198
C23	H47	1.087711
C23	C25	1.527448
C23	H46	1.090648
C24	H49	1.089873
C24	H48	1.090536
C24	H50	1.090210
C25	H51	1.089904
C25	H52	1.090164
C25	H53	1.089801
C26	H54	1.085128

Total SCF energy

	Value	Units
Total Energy	-1554.00812398	Eh
Nuclear Repulsion	2810.85781252	Eh
Electronic Energy	-4364.86593650	Eh
One Electron Energy	-7713.93963606	Eh
Two Electron Energy	3349.07369956	Eh
Potential Energy	-3102.47494919	Eh
Kinetic Energy	1548.46682521	Eh
Virial Ratio	2.00357857
Dispersion correction	-0.037343932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06132	19.07840	0.01708
y	0.56996	-0.17458	0.39539
z	5.83454	-5.84089	-0.00635
μ [Debye]			1.00606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00812398	Eh
Final Single Point Energy	-1554.04546791
Nuclear Repulsion	2810.85781252	Eh
Dispersion correction	-0.037343932	Eh

Report data

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