Pyrimidifen_CONF91_gas

Title:	Pyrimidifen_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345807
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_CONF91_gas
Cl	-0.119915	-0.949140	-2.195207
O	3.211457	1.813241	0.397854
O	-4.496818	1.153043	-0.233289
N	2.740453	-0.460250	-1.427567
N	2.627100	-1.616372	0.563632
N	0.623254	-2.615806	1.320519
C	-0.938495	2.102422	0.304701
C	-0.272703	1.571233	1.416079
C	1.125775	1.468488	1.428622
C	-2.436059	2.241976	0.226510
C	1.854892	1.894126	0.314576
C	-0.179961	2.514553	-0.782218
C	-3.114890	0.933370	-0.145046
C	1.197579	2.419165	-0.790152
C	-1.027133	1.089158	2.624829
C	1.833199	0.940293	2.644680
C	3.983223	1.577143	-0.752019
C	4.034668	0.101522	-1.134806
C	-5.237760	0.058292	-0.702734
C	2.024640	-1.175378	-0.535565
C	0.665371	-1.482458	-0.746482
C	-0.010599	-2.200987	0.217083
C	-1.448917	-2.595662	0.083036
C	-5.354416	-1.087218	0.290578
C	-1.598775	-3.911658	-0.678087
C	1.899197	-2.308085	1.418497
H	-2.688571	2.989890	-0.528504
H	-2.853739	2.612484	1.165592
H	-0.679852	2.933822	-1.647304
H	-2.869681	0.167792	0.604923
H	-2.709874	0.571719	-1.103073
H	1.740300	2.782590	-1.652322
H	-0.650211	1.548544	3.539998
H	-2.091082	1.304891	2.572212
H	-0.922149	0.008530	2.749440
H	2.867257	0.684420	2.437257
H	1.830830	1.681301	3.448453
H	1.345232	0.047889	3.036148
H	3.655571	2.181409	-1.604407
H	4.995611	1.908787	-0.511970
H	4.477049	-0.478783	-0.327991
H	4.683197	-0.006265	-2.009244
H	2.228916	-0.070170	-2.201385
H	-4.819927	-0.316043	-1.649472
H	-6.233981	0.444854	-0.927931
H	-2.017977	-1.812041	-0.418059
H	-1.853491	-2.706337	1.089658
H	-6.032141	-1.848476	-0.097696
H	-4.397536	-1.574571	0.481834
H	-5.752686	-0.738594	1.243556
H	-1.049486	-4.711468	-0.182578
H	-2.647048	-4.205895	-0.728991
H	-1.226610	-3.826059	-1.698731
H	2.414404	-2.655189	2.308105

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	1.732024
O2	C11	1.361523
O2	C17	1.404839
O3	C19	1.402802
O3	C13	1.402059
N4	C18	1.440933
N4	H43	1.006294
N4	C20	1.348875
N5	C26	1.318751
N5	C20	1.328784
N6	C26	1.316177
N6	C22	1.338438
C7	C8	1.400215
C7	C10	1.506083
C7	C12	1.388027
C8	C9	1.402303
C8	C15	1.504207
C9	C11	1.397812
C9	C16	1.502743
C10	H28	1.092524
C10	H27	1.092330
C10	C13	1.520301
C11	C14	1.388579
C12	C14	1.380861
C12	H29	1.083536
C13	H31	1.101202
C13	H30	1.099405
C14	H32	1.081647
C15	H33	1.091165
C15	H34	1.086875
C15	H35	1.092843
C16	H36	1.085252
C16	H37	1.093229
C16	H38	1.089837
C17	C18	1.525329
C17	H39	1.095015
C17	H40	1.092035
C18	H41	1.087844
C18	H42	1.094006
C19	H45	1.092062
C19	H44	1.100465
C19	C24	1.520681
C20	C21	1.409396
C21	C22	1.379013
C22	C23	1.497496
C23	H47	1.090512
C23	C25	1.527616
C23	H46	1.090407
C24	H48	1.090679
C24	H50	1.090103
C24	H49	1.090739
C25	H53	1.089747
C25	H51	1.089469
C25	H52	1.089974
C26	H54	1.085045

Total SCF energy

	Value	Units
Total Energy	-1554.00692736	Eh
Nuclear Repulsion	2757.77551036	Eh
Electronic Energy	-4311.78243772	Eh
One Electron Energy	-7607.01711902	Eh
Two Electron Energy	3295.23468130	Eh
Potential Energy	-3102.46946193	Eh
Kinetic Energy	1548.46253457	Eh
Virial Ratio	2.00358058
Dispersion correction	-0.035833683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.87574	20.28674	0.41100
y	-1.25652	1.24112	-0.01540
z	10.20431	-11.11266	-0.90835
μ [Debye]			2.53449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00692736	Eh
Final Single Point Energy	-1554.04276104
Nuclear Repulsion	2757.77551036	Eh
Dispersion correction	-0.035833683	Eh

Report data

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