Pyrimidifen_CONF47_gas

Title:	Pyrimidifen_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345829
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_CONF47_gas
Cl	0.798494	-1.756313	-2.295940
O	2.828959	2.172436	0.234123
O	-4.843954	1.099430	-0.220229
N	3.275418	-0.497000	-1.152338
N	2.852444	-1.141978	1.020202
N	0.849312	-2.235235	1.634331
C	-1.127464	0.938243	-0.091664
C	-0.498931	1.035461	1.156245
C	0.839426	1.441401	1.246780
C	-2.550713	0.473782	-0.257767
C	1.535579	1.775923	0.081142
C	-0.412065	1.301572	-1.223794
C	-3.547401	1.605653	-0.063890
C	0.900884	1.725534	-1.151753
C	-1.222889	0.670594	2.423419
C	1.521576	1.533851	2.581884
C	3.785898	1.910171	-0.762594
C	4.279404	0.466658	-0.770693
C	-5.846825	2.065397	-0.056690
C	2.474731	-1.111375	-0.252493
C	1.262175	-1.719316	-0.628166
C	0.449380	-2.240039	0.357389
C	-0.882577	-2.859692	0.070554
C	-7.197398	1.414234	-0.255865
C	-0.741138	-4.337965	-0.290272
C	2.029743	-1.707358	1.881405
H	-2.788699	-0.338754	0.431759
H	-2.680662	0.063142	-1.262085
H	-0.889261	1.238549	-2.194385
H	-3.340714	2.404212	-0.792810
H	-3.416596	2.057497	0.931761
H	1.411528	2.007222	-2.062834
H	-1.101974	1.438646	3.188070
H	-2.291104	0.536526	2.275018
H	-0.834595	-0.263409	2.837722
H	1.209534	0.731962	3.249351
H	2.602213	1.480885	2.489471
H	1.280549	2.476209	3.081330
H	3.436237	2.199227	-1.760432
H	4.632980	2.560606	-0.534487
H	4.654832	0.195104	0.213862
H	5.117872	0.397943	-1.469474
H	2.901949	-0.413926	-2.083279
H	-5.716529	2.888085	-0.775935
H	-5.791581	2.517483	0.945173
H	-1.389622	-2.325336	-0.733783
H	-1.492224	-2.755903	0.968621
H	-7.992196	2.149473	-0.131146
H	-7.285434	0.988967	-1.255305
H	-7.360051	0.616527	0.468570
H	-0.145434	-4.471255	-1.193062
H	-0.259457	-4.888864	0.516899
H	-1.718913	-4.785693	-0.466420
H	2.364498	-1.730014	2.913344

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	1.731427
O2	C11	1.361417
O2	C17	1.406400
O3	C19	1.401994
O3	C13	1.400626
N4	C18	1.443010
N4	C20	1.352138
N4	H43	1.006495
N5	C20	1.327914
N5	C26	1.318394
N6	C26	1.316479
N6	C22	1.338114
C7	C10	1.506304
C7	C8	1.400636
C7	C12	1.387632
C8	C15	1.504318
C8	C9	1.401493
C9	C16	1.502125
C9	C11	1.398301
C10	H28	1.092779
C10	H27	1.091924
C10	C13	1.520561
C11	C14	1.387590
C12	H29	1.083390
C12	C14	1.381582
C13	H31	1.101178
C13	H30	1.100791
C14	H32	1.081746
C15	H35	1.093060
C15	H34	1.086775
C15	H33	1.090512
C16	H38	1.093425
C16	H37	1.085874
C16	H36	1.088994
C17	C18	1.525563
C17	H39	1.096128
C17	H40	1.092084
C18	H42	1.093639
C18	H41	1.088134
C19	H45	1.100529
C19	C24	1.512525
C19	H44	1.100503
C20	C21	1.407485
C21	C22	1.379531
C22	C23	1.496781
C23	H47	1.090397
C23	H46	1.090683
C23	C25	1.528231
C24	H49	1.089717
C24	H48	1.089878
C24	H50	1.089770
C25	H52	1.089510
C25	H53	1.089740
C25	H51	1.089798
C26	H54	1.085114

Total SCF energy

	Value	Units
Total Energy	-1554.00798655	Eh
Nuclear Repulsion	2728.22624854	Eh
Electronic Energy	-4282.23423510	Eh
One Electron Energy	-7548.23357515	Eh
Two Electron Energy	3265.99934005	Eh
Potential Energy	-3102.48029156	Eh
Kinetic Energy	1548.47230501	Eh
Virial Ratio	2.00357493
Dispersion correction	-0.035310255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.76404	27.10675	0.34271
y	9.22658	-8.60179	0.62479
z	10.68877	-11.41074	-0.72197
μ [Debye]			2.57845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00798655	Eh
Final Single Point Energy	-1554.04329681
Nuclear Repulsion	2728.22624854	Eh
Dispersion correction	-0.035310255	Eh

Report data

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