Pyrimidifen_CONF7_gas

Title:	Pyrimidifen_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345811
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_CONF7_gas
Cl	2.505008	-3.064420	0.800037
O	2.800202	1.603011	0.533343
O	-3.570346	1.027410	-0.516443
N	2.897852	-0.745899	-1.067983
N	0.659255	-0.481220	-1.548057
N	-1.000261	-1.870101	-0.604157
C	-1.170505	2.733098	0.057691
C	-0.790823	1.835738	1.064383
C	0.551649	1.453035	1.196798
C	-2.590479	3.181620	-0.178266
C	1.509074	1.985970	0.331783
C	-0.188666	3.237608	-0.785862
C	-3.382700	2.277528	-1.111016
C	1.139661	2.881358	-0.659646
C	-1.788398	1.240823	2.018148
C	0.956887	0.471639	2.259993
C	3.685707	1.535136	-0.552262
C	3.259453	0.531910	-1.624866
C	-4.362374	0.152847	-1.276721
C	1.615925	-1.135640	-0.899833
C	1.267831	-2.224578	-0.077138
C	-0.062259	-2.573492	0.037785
C	-0.542556	-3.697041	0.904976
C	-4.526472	-1.149612	-0.526158
C	-0.807228	-3.224816	2.333433
C	-0.584758	-0.865288	-1.350047
H	-2.572246	4.174179	-0.636290
H	-3.141762	3.300723	0.756493
H	-0.467873	3.942168	-1.560973
H	-2.848814	2.183591	-2.070084
H	-4.351319	2.752095	-1.335673
H	1.870324	3.315031	-1.329929
H	-1.432276	1.296388	3.047822
H	-2.757099	1.728441	1.978675
H	-1.963306	0.187389	1.786655
H	0.973139	0.939030	3.248231
H	0.258268	-0.363166	2.316266
H	1.946232	0.058329	2.084012
H	3.857351	2.512174	-1.021373
H	4.639885	1.232660	-0.114805
H	4.088171	0.412319	-2.328543
H	2.406539	0.897822	-2.192346
H	3.588441	-1.219843	-0.510334
H	-3.900811	-0.035895	-2.258179
H	-5.346241	0.603847	-1.477985
H	0.177211	-4.516260	0.912098
H	-1.466797	-4.075642	0.467994
H	-3.560910	-1.626831	-0.359017
H	-5.009144	-0.986267	0.437665
H	-5.150409	-1.833943	-1.101584
H	-1.204330	-4.038195	2.940044
H	0.105412	-2.868553	2.811066
H	-1.535596	-2.413679	2.343137
H	-1.348076	-0.292004	-1.862541

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	1.733602
O2	C17	1.402592
O2	C11	1.361725
O3	C13	1.396969
O3	C19	1.403635
N4	C18	1.440024
N4	H43	1.006235
N4	C20	1.350374
N5	C20	1.328035
N5	C26	1.316922
N6	C26	1.318576
N6	C22	1.336674
C7	C10	1.507705
C7	C8	1.401015
C7	C12	1.389288
C8	C15	1.502913
C8	C9	1.402222
C9	C11	1.396042
C9	C16	1.502578
C10	H28	1.091729
C10	C13	1.521519
C10	H27	1.093294
C11	C14	1.386044
C12	H29	1.084047
C12	C14	1.381049
C13	H30	1.101667
C13	H31	1.101775
C14	H32	1.082229
C15	H35	1.092660
C15	H33	1.090935
C15	H34	1.085224
C16	H38	1.086553
C16	H37	1.090016
C16	H36	1.093313
C17	C18	1.529259
C17	H40	1.092390
C17	H39	1.097329
C18	H42	1.087836
C18	H41	1.093726
C19	C24	1.512175
C19	H44	1.100874
C19	H45	1.100864
C20	C21	1.408468
C21	C22	1.379887
C22	C23	1.498355
C23	H46	1.090521
C23	H47	1.090190
C23	C25	1.527592
C24	H48	1.089947
C24	H49	1.090233
C24	H50	1.090285
C25	H51	1.089611
C25	H53	1.090210
C25	H52	1.089940
C26	H54	1.083494

Total SCF energy

	Value	Units
Total Energy	-1554.00893688	Eh
Nuclear Repulsion	2760.83390002	Eh
Electronic Energy	-4314.84283690	Eh
One Electron Energy	-7613.95615614	Eh
Two Electron Energy	3299.11331924	Eh
Potential Energy	-3102.46923360	Eh
Kinetic Energy	1548.46029671	Eh
Virial Ratio	2.00358333
Dispersion correction	-0.036299767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.41956	26.97575	0.55618
y	9.12579	-9.04224	0.08355
z	3.40605	-3.82390	-0.41785
μ [Debye]			1.78093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00893688	Eh
Final Single Point Energy	-1554.04523665
Nuclear Repulsion	2760.83390002	Eh
Dispersion correction	-0.036299767	Eh

Report data

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