Pyrimidifen_CONF414_gas

Title:	Pyrimidifen_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345843
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_CONF414_gas
Cl	0.536446	-2.413356	-1.921025
O	2.216701	2.120588	-0.244083
O	-4.042189	2.042392	-0.580212
N	2.815280	-0.513637	-1.495365
N	3.105786	-1.020463	0.734303
N	1.754314	-2.611815	1.842794
C	-1.617675	0.566942	0.174884
C	-0.793164	0.780629	1.285513
C	0.509378	1.272978	1.122853
C	-3.036315	0.073855	0.287615
C	0.969723	1.582191	-0.159722
C	-1.122461	0.874891	-1.084426
C	-4.031037	1.198158	0.533869
C	0.150668	1.380105	-1.262416
C	-1.260906	0.480028	2.683567
C	1.390458	1.494251	2.319773
C	2.998552	1.961549	-1.399230
C	3.710374	0.614136	-1.450014
C	-4.777218	3.219953	-0.390727
C	2.445991	-1.212737	-0.402143
C	1.399089	-2.154529	-0.442229
C	1.080894	-2.843458	0.709750
C	-0.033063	-3.841911	0.782675
C	-4.730406	4.037534	-1.661972
C	-1.372683	-3.161221	1.056794
C	2.721607	-1.721587	1.783334
H	-3.146674	-0.667100	1.081597
H	-3.318503	-0.440749	-0.634550
H	-1.753728	0.726792	-1.951070
H	-3.748261	1.750541	1.443140
H	-5.031880	0.776814	0.717365
H	0.476118	1.626713	-2.263981
H	-1.097373	1.328379	3.349606
H	-2.318139	0.234997	2.735806
H	-0.712722	-0.364691	3.108705
H	1.322548	0.664302	3.023430
H	2.434729	1.600449	2.042228
H	1.100145	2.397562	2.863391
H	2.425702	2.128236	-2.317606
H	3.753829	2.749545	-1.362473
H	4.351561	0.500762	-0.578328
H	4.354062	0.596988	-2.334258
H	2.228473	-0.609963	-2.306634
H	-4.364489	3.802143	0.446583
H	-5.822100	2.993163	-0.128799
H	0.200938	-4.535909	1.589754
H	-0.094086	-4.419408	-0.140794
H	-5.171255	3.492818	-2.496749
H	-5.286894	4.965872	-1.534122
H	-3.703796	4.291543	-1.924544
H	-1.636723	-2.473020	0.254879
H	-2.168431	-3.900781	1.144257
H	-1.335488	-2.595317	1.987568
H	3.270298	-1.540723	2.701770

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	1.731468
O2	C11	1.360861
O2	C17	1.403905
O3	C19	1.401008
O3	C13	1.397867
N4	C18	1.440528
N4	C20	1.349166
N4	H43	1.005872
N5	C20	1.328084
N5	C26	1.318952
N6	C26	1.315940
N6	C22	1.338261
C7	C10	1.506115
C7	C8	1.399635
C7	C12	1.387779
C8	C15	1.504559
C8	C9	1.401956
C9	C11	1.397329
C9	C16	1.502625
C10	H28	1.093085
C10	H27	1.091605
C10	C13	1.521240
C11	C14	1.388389
C12	H29	1.082360
C12	C14	1.381224
C13	H31	1.101312
C13	H30	1.100846
C14	H32	1.081603
C15	H35	1.093068
C15	H34	1.086513
C15	H33	1.090894
C16	H36	1.090211
C16	H37	1.085731
C16	H38	1.093514
C17	C18	1.524727
C17	H39	1.095151
C17	H40	1.092123
C18	H42	1.093854
C18	H41	1.088031
C19	H45	1.100826
C19	H44	1.100172
C19	C24	1.512182
C20	C21	1.408752
C21	C22	1.379466
C22	C23	1.497707
C23	H46	1.089847
C23	C25	1.527436
C23	H47	1.090881
C24	H49	1.089879
C24	H48	1.089916
C24	H50	1.089676
C25	H53	1.089941
C25	H52	1.089869
C25	H51	1.089222
C26	H54	1.085034

Total SCF energy

	Value	Units
Total Energy	-1554.00781957	Eh
Nuclear Repulsion	2728.69965253	Eh
Electronic Energy	-4282.70747211	Eh
One Electron Energy	-7549.47615726	Eh
Two Electron Energy	3266.76868515	Eh
Potential Energy	-3102.48115577	Eh
Kinetic Energy	1548.47333620	Eh
Virial Ratio	2.00357415
Dispersion correction	-0.034717389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.45933	24.19420	-0.26513
y	17.85889	-17.39152	0.46737
z	10.80341	-11.43276	-0.62935
μ [Debye]			2.10341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00781957	Eh
Final Single Point Energy	-1554.04253696
Nuclear Repulsion	2728.69965253	Eh
Dispersion correction	-0.034717389	Eh

Report data

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