Pyrimidifen_CONF187_gas

Title:	Pyrimidifen_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345888
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_CONF187_gas
Cl	1.249486	-1.977810	1.721532
O	2.285935	2.352403	-0.261173
O	-3.954359	1.676703	0.717609
N	3.233802	-0.348215	0.155686
N	2.535760	-1.091703	-1.906703
N	0.665849	-2.517908	-2.149934
C	-1.427910	0.479014	-0.110063
C	-0.786615	0.883525	1.064602
C	0.477112	1.493180	1.003658
C	-2.772101	-0.203328	-0.136887
C	1.068707	1.733512	-0.236687
C	-0.813030	0.740966	-1.328878
C	-3.924354	0.767741	-0.342500
C	0.409714	1.375644	-1.405601
C	-1.390108	0.649079	2.420680
C	1.187753	1.873056	2.271904
C	3.292574	1.817659	-1.093291
C	4.063594	0.687106	-0.413823
C	-4.914835	2.686969	0.579752
C	2.397688	-1.104413	-0.583170
C	1.391419	-1.893642	-0.000768
C	0.514269	-2.569608	-0.824567
C	-0.630669	-3.366909	-0.270533
C	-4.768631	3.658560	1.729517
C	-1.555955	-3.946639	-1.326038
C	1.672868	-1.802644	-2.606264
H	-2.948811	-0.794269	0.763434
H	-2.793521	-0.916382	-0.966059
H	-1.302943	0.436452	-2.246778
H	-4.871671	0.210558	-0.414898
H	-3.789767	1.290159	-1.302176
H	0.844909	1.577579	-2.375047
H	-1.315153	1.540152	3.045140
H	-2.443349	0.393669	2.376224
H	-0.868563	-0.154331	2.947982
H	2.192722	2.240913	2.083958
H	0.655896	2.663273	2.806610
H	1.256567	1.025016	2.956487
H	2.895976	1.469159	-2.047938
H	3.987462	2.632239	-1.308103
H	4.664376	1.086713	0.403733
H	4.755594	0.257265	-1.141188
H	3.015260	-0.266723	1.133548
H	-5.930456	2.262837	0.567832
H	-4.786229	3.216372	-0.376019
H	-1.194701	-2.726497	0.413914
H	-0.227149	-4.167187	0.357577
H	-5.516756	4.447429	1.653366
H	-4.903723	3.157590	2.687900
H	-3.783585	4.124094	1.723964
H	-1.028296	-4.617576	-2.000655
H	-2.359110	-4.506621	-0.847403
H	-2.005728	-3.164580	-1.936008
H	1.805155	-1.786265	-3.683107

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	1.730187
O2	C11	1.365749
O2	C17	1.411274
O3	C13	1.396762
O3	C19	1.400770
N4	C20	1.347898
N4	H43	1.005294
N4	C18	1.443878
N5	C20	1.330776
N5	C26	1.318865
N6	C26	1.316787
N6	C22	1.335008
C7	C10	1.507700
C7	C12	1.390038
C7	C8	1.398115
C8	C15	1.502703
C8	C9	1.404421
C9	C11	1.395063
C9	C16	1.502586
C10	H27	1.091337
C10	H28	1.093815
C10	C13	1.520835
C11	C14	1.388777
C12	H29	1.084105
C12	C14	1.379785
C13	H31	1.100914
C13	H30	1.101410
C14	H32	1.081664
C15	H33	1.090679
C15	H35	1.093400
C15	H34	1.084678
C16	H38	1.092044
C16	H36	1.086557
C16	H37	1.092349
C17	H39	1.090914
C17	H40	1.092041
C17	C18	1.527841
C18	H42	1.092102
C18	H41	1.090423
C19	H45	1.100139
C19	H44	1.100689
C19	C24	1.512390
C20	C21	1.405223
C21	C22	1.380205
C22	C23	1.501175
C23	H47	1.094438
C23	H46	1.093950
C23	C25	1.518661
C24	H50	1.089527
C24	H48	1.089864
C24	H49	1.089825
C25	H51	1.087975
C25	H53	1.089025
C25	H52	1.089830
C26	H54	1.085062

Total SCF energy

	Value	Units
Total Energy	-1554.00838889	Eh
Nuclear Repulsion	2758.07890931	Eh
Electronic Energy	-4312.08729820	Eh
One Electron Energy	-7608.19849536	Eh
Two Electron Energy	3296.11119717	Eh
Potential Energy	-3102.48013759	Eh
Kinetic Energy	1548.47174869	Eh
Virial Ratio	2.00357555
Dispersion correction	-0.035764575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.27735	26.18220	-0.09515
y	13.11464	-12.83253	0.28211
z	2.64528	-2.40558	0.23970
μ [Debye]			0.97154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00838889	Eh
Final Single Point Energy	-1554.04415347
Nuclear Repulsion	2758.07890931	Eh
Dispersion correction	-0.035764575	Eh

Report data

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