Pyrimidifen_CONF344_gas

Title:	Pyrimidifen_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345858
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_CONF344_gas
Cl	0.098010	-1.630362	1.167644
O	3.104067	2.198302	-0.076629
O	-4.354776	0.437555	1.188828
N	2.810713	-0.733959	0.256838
N	2.575942	-1.484321	-1.902754
N	0.612235	-2.573128	-2.645082
C	-1.037331	1.961502	0.249698
C	-0.243923	2.300178	1.351944
C	1.152559	2.351245	1.234812
C	-2.537590	1.858222	0.327645
C	1.750239	2.075540	0.002190
C	-0.406806	1.682302	-0.956893
C	-2.979113	0.528390	0.943232
C	0.966023	1.742126	-1.094573
C	-0.851065	2.606861	2.693064
C	1.992521	2.710081	2.428881
C	3.848658	1.255998	-0.817105
C	4.041670	-0.048164	-0.054976
C	-5.151595	0.270959	0.045552
C	2.062014	-1.338667	-0.684284
C	0.766705	-1.822946	-0.415799
C	0.061162	-2.430150	-1.432987
C	-1.315587	-2.990924	-1.248721
C	-6.570730	-0.021707	0.479939
C	-1.272449	-4.406894	-0.675569
C	1.828812	-2.098557	-2.802615
H	-2.948407	1.957654	-0.680256
H	-2.966565	2.679959	0.905967
H	-1.006601	1.419392	-1.820247
H	-2.485316	0.389764	1.907804
H	-2.636164	-0.293374	0.296791
H	1.409800	1.536955	-2.059573
H	-0.596875	1.840503	3.429509
H	-0.484074	3.554813	3.089760
H	-1.935358	2.671324	2.662935
H	3.053838	2.581945	2.237394
H	1.844103	3.752468	2.720667
H	1.733039	2.103261	3.298371
H	3.412829	1.052261	-1.797646
H	4.825113	1.712597	-0.989002
H	4.551635	0.148346	0.888967
H	4.685599	-0.704045	-0.642616
H	2.353504	-0.497886	1.120840
H	-4.769791	-0.555529	-0.573294
H	-5.140523	1.167286	-0.590119
H	-1.796640	-3.004395	-2.226592
H	-1.909361	-2.346674	-0.597902
H	-6.975117	0.797002	1.074842
H	-7.212446	-0.152140	-0.391411
H	-6.620029	-0.932164	1.076551
H	-0.818883	-4.422329	0.314948
H	-2.278934	-4.815004	-0.587426
H	-0.697483	-5.068877	-1.322371
H	2.269954	-2.213450	-3.787175

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	1.729605
O2	C17	1.410907
O2	C11	1.361666
O3	C13	1.400363
O3	C19	1.403480
N4	C18	1.443190
N4	H43	1.005619
N4	C20	1.346080
N5	C20	1.330416
N5	C26	1.321075
N6	C22	1.339141
N6	C26	1.315330
C7	C12	1.389740
C7	C10	1.505829
C7	C8	1.399694
C8	C9	1.402316
C8	C15	1.503755
C9	C16	1.503363
C9	C11	1.397352
C10	C13	1.530472
C10	H27	1.092942
C10	H28	1.092578
C11	C14	1.388902
C12	C14	1.381012
C12	H29	1.083631
C13	H30	1.092452
C13	H31	1.100362
C14	H32	1.081785
C15	H34	1.091175
C15	H33	1.092826
C15	H35	1.086625
C16	H37	1.092583
C16	H36	1.086039
C16	H38	1.091593
C17	H39	1.092207
C17	H40	1.091556
C17	C18	1.522804
C18	H42	1.090938
C18	H41	1.090738
C19	H44	1.100830
C19	C24	1.512709
C19	H45	1.098910
C20	C21	1.408700
C21	C22	1.378825
C22	C23	1.497952
C23	C25	1.528180
C23	H46	1.089874
C23	H47	1.091417
C24	H49	1.089983
C24	H50	1.089637
C24	H48	1.089827
C25	H53	1.089569
C25	H52	1.089649
C25	H51	1.089534
C26	H54	1.084972

Total SCF energy

	Value	Units
Total Energy	-1554.00972412	Eh
Nuclear Repulsion	2689.37292670	Eh
Electronic Energy	-4243.38265082	Eh
One Electron Energy	-7469.97286456	Eh
Two Electron Energy	3226.59021374	Eh
Potential Energy	-3102.47044514	Eh
Kinetic Energy	1548.46072102	Eh
Virial Ratio	2.00358356
Dispersion correction	-0.032446559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.65210	21.98338	0.33127
y	6.55904	-6.43867	0.12037
z	4.89038	-4.61025	0.28013
μ [Debye]			1.14438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00972412	Eh
Final Single Point Energy	-1554.04217068
Nuclear Repulsion	2689.3729267	Eh
Dispersion correction	-0.032446559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License