Pyrimidifen_CONF94_gas

Title:	Pyrimidifen_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345805
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_CONF94_gas
Cl	1.326624	-1.914321	1.806797
O	2.176482	2.265431	-0.455589
O	-3.996781	1.816966	1.004544
N	3.179832	-0.404411	-0.019826
N	2.290038	-1.251032	-1.966275
N	0.373023	-2.635351	-1.959082
C	-1.527079	0.452794	0.096865
C	-0.780466	0.892790	1.193992
C	0.481700	1.477001	0.999402
C	-2.893433	-0.169985	0.213961
C	0.963054	1.659733	-0.298346
C	-1.014417	0.645609	-1.180376
C	-4.011423	0.843537	-0.005539
C	0.203451	1.258705	-1.389553
C	-1.285360	0.706018	2.597849
C	1.314824	1.890222	2.181090
C	3.099262	1.701237	-1.363292
C	3.943429	0.601782	-0.719107
C	-4.128688	3.150504	0.575681
C	2.271484	-1.187148	-0.637139
C	1.310345	-1.922085	0.076993
C	0.341090	-2.609961	-0.624766
C	-0.775779	-3.328360	0.074929
C	-2.841717	3.732810	0.017574
C	-1.811607	-3.929415	-0.858228
C	1.352592	-1.977673	-2.543781
H	-3.036050	-0.671274	1.172679
H	-3.001020	-0.949867	-0.546105
H	-1.586152	0.310880	-2.038682
H	-4.980497	0.326316	-0.010880
H	-3.887074	1.290479	-1.000481
H	0.555811	1.410981	-2.400717
H	-0.922449	-0.234301	3.021494
H	-0.948340	1.502647	3.258966
H	-2.369657	0.702677	2.646736
H	2.307485	2.218423	1.885013
H	0.857892	2.720344	2.724266
H	1.425902	1.070719	2.893554
H	2.611648	1.309804	-2.257024
H	3.760985	2.509118	-1.682488
H	4.626896	1.035762	0.011074
H	4.554491	0.137051	-1.495321
H	3.046249	-0.263388	0.966574
H	-4.440793	3.720335	1.453739
H	-4.937747	3.246866	-0.161939
H	-1.252751	-2.625952	0.764778
H	-0.346711	-4.106918	0.713270
H	-2.039385	3.688387	0.753696
H	-2.497210	3.202215	-0.870662
H	-2.994049	4.777265	-0.259193
H	-2.277109	-3.167898	-1.482212
H	-1.373461	-4.668454	-1.525874
H	-2.594619	-4.415942	-0.277061
H	1.390376	-2.029511	-3.626982

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	1.729898
O2	C11	1.365285
O2	C17	1.412007
O3	C19	1.406999
O3	C13	1.402871
N4	C20	1.348647
N4	H43	1.005344
N4	C18	1.443779
N5	C20	1.330800
N5	C26	1.319214
N6	C26	1.316802
N6	C22	1.334940
C7	C10	1.506150
C7	C12	1.389728
C7	C8	1.398111
C8	C15	1.503535
C8	C9	1.404361
C9	C11	1.396153
C9	C16	1.503740
C10	H27	1.091224
C10	H28	1.094299
C10	C13	1.524896
C11	C14	1.388723
C12	H29	1.084257
C12	C14	1.379436
C13	H31	1.097784
C13	H30	1.098476
C14	H32	1.081572
C15	H35	1.085404
C15	H34	1.088704
C15	H33	1.093334
C16	H36	1.086625
C16	H38	1.091572
C16	H37	1.092213
C17	H39	1.090754
C17	H40	1.091987
C17	C18	1.528527
C18	H41	1.090243
C18	H42	1.091732
C19	H44	1.092292
C19	H45	1.099066
C19	C24	1.518834
C20	C21	1.404957
C21	C22	1.380252
C22	C23	1.501022
C23	H47	1.094409
C23	H46	1.093970
C23	C25	1.518219
C24	H50	1.091188
C24	H49	1.090495
C24	H48	1.089764
C25	H53	1.089757
C25	H51	1.089016
C25	H52	1.088072
C26	H54	1.085099

Total SCF energy

	Value	Units
Total Energy	-1554.00468330	Eh
Nuclear Repulsion	2799.66829113	Eh
Electronic Energy	-4353.67297444	Eh
One Electron Energy	-7691.23584034	Eh
Two Electron Energy	3337.56286590	Eh
Potential Energy	-3102.47867363	Eh
Kinetic Energy	1548.47399032	Eh
Virial Ratio	2.00357171
Dispersion correction	-0.038303388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.50656	21.77194	0.26539
y	14.16005	-13.78826	0.37180
z	-0.04452	0.08992	0.04540
μ [Debye]			1.16680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0046833	Eh
Final Single Point Energy	-1554.04298669
Nuclear Repulsion	2799.66829113	Eh
Dispersion correction	-0.038303388	Eh

Report data

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