Pyrimidifen_CONF97_gas

Title:	Pyrimidifen_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345804
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_CONF97_gas
Cl	-0.052095	0.062629	-2.352997
O	3.107315	1.517719	1.414743
O	-2.963210	-0.074311	0.366841
N	2.514834	-0.315381	-0.827428
N	1.861969	-2.254486	0.214237
N	-0.201405	-3.299066	-0.274488
C	-1.009344	2.070131	1.201586
C	-0.158986	2.722597	0.303266
C	1.228087	2.524377	0.368300
C	-2.506007	2.210573	1.157207
C	1.753844	1.671075	1.338183
C	-0.449590	1.228758	2.155528
C	-3.162760	1.290382	0.126754
C	0.913049	1.027826	2.235282
C	-0.689522	3.625109	-0.775288
C	2.129692	3.211477	-0.617770
C	3.624087	0.204254	1.337432
C	3.759881	-0.271263	-0.101574
C	-3.670983	-0.599308	1.460238
C	1.579570	-1.261468	-0.627334
C	0.343062	-1.252863	-1.298745
C	-0.519293	-2.317445	-1.124863
C	-1.816124	-2.424902	-1.871694
C	-3.559944	-2.107386	1.441400
C	-2.472876	-3.792023	-1.778512
C	0.954045	-3.202196	0.347675
H	-2.808187	3.236138	0.932384
H	-2.917819	2.008909	2.149486
H	-1.096595	0.725783	2.863912
H	-2.738850	1.485983	-0.861006
H	-4.237788	1.521949	0.073271
H	1.319046	0.381519	3.002760
H	-1.754907	3.817735	-0.684503
H	-0.189006	4.594608	-0.772236
H	-0.527652	3.190083	-1.764553
H	1.856645	2.966462	-1.648143
H	2.062223	4.298119	-0.534326
H	3.173497	2.947982	-0.471286
H	4.614294	0.231595	1.796942
H	3.018506	-0.509036	1.902021
H	4.217466	-1.262334	-0.098610
H	4.430150	0.393039	-0.648847
H	2.256624	0.485666	-1.375557
H	-4.728532	-0.297916	1.415432
H	-3.278723	-0.217180	2.412626
H	-1.642880	-2.166679	-2.919532
H	-2.487274	-1.651962	-1.487966
H	-4.035769	-2.527270	0.555442
H	-2.517948	-2.428009	1.448979
H	-4.051267	-2.530127	2.317910
H	-2.700739	-4.062017	-0.749847
H	-3.403953	-3.792651	-2.345603
H	-1.832177	-4.574668	-2.182865
H	1.192980	-3.993791	1.050396

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	1.731507
O2	C11	1.364281
O2	C17	1.413584
O3	C13	1.399946
O3	C19	1.404308
N4	C20	1.345302
N4	C18	1.441857
N4	H43	1.004387
N5	C26	1.319199
N5	C20	1.331944
N6	C26	1.315878
N6	C22	1.337075
C7	C12	1.389690
C7	C10	1.503893
C7	C8	1.398499
C8	C9	1.402673
C8	C15	1.503089
C9	C11	1.394711
C9	C16	1.502442
C10	H28	1.093103
C10	H27	1.092539
C10	C13	1.529676
C11	C14	1.387621
C12	C14	1.379681
C12	H29	1.083239
C13	H30	1.092533
C13	H31	1.100985
C14	H32	1.082390
C15	H33	1.086458
C15	H35	1.092746
C15	H34	1.091079
C16	H38	1.086470
C16	H37	1.091928
C16	H36	1.093735
C17	H40	1.092827
C17	H39	1.091974
C17	C18	1.521609
C18	H41	1.091611
C18	H42	1.090901
C19	H44	1.100570
C19	C24	1.512278
C19	H45	1.098605
C20	C21	1.407060
C21	C22	1.381024
C22	C23	1.500358
C23	H46	1.093004
C23	C25	1.519548
C23	H47	1.093218
C24	H49	1.090235
C24	H48	1.089786
C24	H50	1.090128
C25	H53	1.089279
C25	H52	1.090182
C25	H51	1.087644
C26	H54	1.085140

Total SCF energy

	Value	Units
Total Energy	-1554.00937295	Eh
Nuclear Repulsion	2778.32409830	Eh
Electronic Energy	-4332.33347124	Eh
One Electron Energy	-7648.66836292	Eh
Two Electron Energy	3316.33489168	Eh
Potential Energy	-3102.47577909	Eh
Kinetic Energy	1548.46640615	Eh
Virial Ratio	2.00357965
Dispersion correction	-0.035638456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23239	17.07225	-0.16014
y	2.02718	-1.35795	0.66924
z	6.38489	-6.47656	-0.09168
μ [Debye]			1.76454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00937295	Eh
Final Single Point Energy	-1554.0450114
Nuclear Repulsion	2778.3240983	Eh
Dispersion correction	-0.035638456	Eh

Report data

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