Pyrimidifen_CONF436_gas

Title:	Pyrimidifen_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345839
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_CONF436_gas
Cl	1.338874	-0.420897	-2.686989
O	2.411894	1.635157	1.627755
O	-3.970525	1.056515	1.527486
N	3.200642	-0.344774	-0.336637
N	2.211954	-2.096522	0.780477
N	0.230177	-3.117811	-0.007002
C	-1.367818	0.738333	0.134859
C	-0.556559	1.684075	-0.499099
C	0.725058	1.967951	-0.001737
C	-2.732393	0.358181	-0.376631
C	1.168121	1.326597	1.154673
C	-0.903967	0.135393	1.298325
C	-3.845327	1.251368	0.149306
C	0.341518	0.426901	1.815295
C	-1.002244	2.400609	-1.744260
C	1.613186	2.939752	-0.725891
C	3.269015	0.573699	1.989161
C	4.030505	0.009604	0.790576
C	-4.897174	1.916093	2.132826
C	2.234164	-1.281518	-0.269437
C	1.254122	-1.414570	-1.270940
C	0.236007	-2.324803	-1.085079
C	-0.885488	-2.505685	-2.060376
C	-4.992247	1.582956	3.604726
C	-0.533935	-3.529626	-3.138200
C	1.223457	-2.970183	0.842417
H	-2.953075	-0.672763	-0.088402
H	-2.765710	0.370506	-1.467891
H	-1.534016	-0.580133	1.810258
H	-4.788009	1.009689	-0.366729
H	-3.619058	2.304023	-0.081058
H	0.662885	-0.052021	2.730573
H	-0.437200	2.064208	-2.617071
H	-2.055418	2.252273	-1.966875
H	-0.846002	3.477000	-1.662771
H	2.597782	3.010232	-0.271886
H	1.740957	2.656581	-1.773511
H	1.191207	3.947136	-0.725597
H	3.991636	0.981649	2.699103
H	2.735406	-0.231584	2.496130
H	4.601291	-0.859473	1.124544
H	4.748573	0.745074	0.426953
H	3.102051	0.346408	-1.059779
H	-5.887368	1.816949	1.662050
H	-4.593999	2.965626	2.002514
H	-1.148254	-1.552889	-2.521646
H	-1.754131	-2.849356	-1.498154
H	-4.025584	1.695768	4.094928
H	-5.700831	2.249267	4.096452
H	-5.333238	0.558735	3.754896
H	0.324420	-3.209013	-3.728333
H	-0.296542	-4.494773	-2.691916
H	-1.372180	-3.671927	-3.819749
H	1.229253	-3.634090	1.700626

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	1.731983
O2	C17	1.411369
O2	C11	1.366011
O3	C13	1.397506
O3	C19	1.401424
N4	C18	1.443906
N4	C20	1.347622
N4	H43	1.005180
N5	C26	1.320699
N5	C20	1.329302
N6	C26	1.315261
N6	C22	1.338337
C7	C10	1.506055
C7	C12	1.390089
C7	C8	1.398024
C8	C15	1.504155
C8	C9	1.403744
C9	C16	1.502520
C9	C11	1.394605
C10	H27	1.092988
C10	H28	1.091838
C10	C13	1.520860
C11	C14	1.388937
C12	H29	1.082134
C12	C14	1.379662
C13	H31	1.101067
C13	H30	1.101522
C14	H32	1.081840
C15	H35	1.090720
C15	H34	1.086617
C15	H33	1.092813
C16	H37	1.092712
C16	H38	1.092195
C16	H36	1.086516
C17	C18	1.527965
C17	H39	1.092072
C17	H40	1.090980
C18	H42	1.090302
C18	H41	1.092074
C19	H45	1.100189
C19	H44	1.100883
C19	C24	1.512121
C20	C21	1.407549
C21	C22	1.378269
C22	C23	1.497222
C23	H46	1.090704
C23	C25	1.527661
C23	H47	1.090295
C24	H49	1.089888
C24	H48	1.089707
C24	H50	1.089887
C25	H52	1.089511
C25	H53	1.089685
C25	H51	1.089873
C26	H54	1.085048

Total SCF energy

	Value	Units
Total Energy	-1554.00829041	Eh
Nuclear Repulsion	2745.07440242	Eh
Electronic Energy	-4299.08269283	Eh
One Electron Energy	-7582.09190469	Eh
Two Electron Energy	3283.00921185	Eh
Potential Energy	-3102.47975825	Eh
Kinetic Energy	1548.47146783	Eh
Virial Ratio	2.00357567
Dispersion correction	-0.035069576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.37446	23.42294	0.04848
y	10.52874	-9.87662	0.65213
z	6.00296	-6.42197	-0.41901
μ [Debye]			1.97409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00829041	Eh
Final Single Point Energy	-1554.04335999
Nuclear Repulsion	2745.07440242	Eh
Dispersion correction	-0.035069576	Eh

Report data

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