Pyrimidifen_CONF181_gas

Title:	Pyrimidifen_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345890
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_CONF181_gas
Cl	1.073813	-0.447104	-2.674868
O	2.885373	1.802763	1.219422
O	-4.821353	1.329078	0.808739
N	3.374989	-0.268978	-0.739530
N	2.623991	-1.957052	0.630276
N	0.526874	-2.994664	0.295516
C	-1.102189	0.830276	0.521713
C	-0.431062	1.735231	-0.307492
C	0.918095	2.044139	-0.075764
C	-2.555426	0.479177	0.344912
C	1.581391	1.462283	1.005473
C	-0.413633	0.278052	1.595904
C	-3.450388	1.531319	1.006092
C	0.905602	0.592572	1.851743
C	-1.111111	2.383660	-1.480770
C	1.636644	2.985861	-0.998553
C	3.813814	0.773611	1.489171
C	4.376425	0.156746	0.210081
C	-5.376240	0.272680	1.548419
C	2.440717	-1.196405	-0.446125
C	1.286990	-1.372251	-1.228656
C	0.321123	-2.260919	-0.800279
C	-0.981029	-2.420074	-1.529442
C	-6.880475	0.303575	1.388789
C	-1.980102	-3.326866	-0.832735
C	1.667756	-2.815418	0.927487
H	-2.736785	-0.502098	0.791168
H	-2.829472	0.383766	-0.708335
H	-0.923741	-0.417832	2.251355
H	-3.220070	2.514358	0.587617
H	-3.205795	1.581568	2.078064
H	1.399149	0.154169	2.708565
H	-2.161150	2.116856	-1.565495
H	-1.061819	3.472529	-1.418662
H	-0.631538	2.099966	-2.420098
H	2.681177	3.109783	-0.726951
H	1.592944	2.636827	-2.033060
H	1.183083	3.979221	-0.987157
H	4.634335	1.228149	2.048195
H	3.388406	-0.010538	2.116782
H	5.015288	-0.684569	0.486640
H	5.005891	0.881064	-0.307337
H	3.144788	0.378140	-1.473532
H	-5.108902	0.364847	2.612343
H	-4.992499	-0.701379	1.213633
H	-0.773808	-2.790754	-2.538236
H	-1.414698	-1.426669	-1.675261
H	-7.166390	0.192479	0.342606
H	-7.335558	-0.512789	1.949970
H	-7.296236	1.241425	1.756871
H	-2.218318	-2.962905	0.165829
H	-2.905177	-3.368742	-1.407320
H	-1.599117	-4.340233	-0.724159
H	1.839007	-3.435369	1.801409

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	1.729991
O2	C17	1.412063
O2	C11	1.364577
O3	C13	1.399784
O3	C19	1.403924
N4	C20	1.348730
N4	C18	1.444256
N4	H43	1.005243
N5	C26	1.318906
N5	C20	1.330719
N6	C26	1.316483
N6	C22	1.334722
C7	C8	1.398905
C7	C10	1.505466
C7	C12	1.390305
C8	C9	1.403334
C8	C15	1.503166
C9	C11	1.395561
C9	C16	1.501563
C10	H28	1.092490
C10	C13	1.531378
C10	H27	1.093131
C11	C14	1.388978
C12	C14	1.380129
C12	H29	1.083550
C13	H30	1.092947
C13	H31	1.100670
C14	H32	1.081633
C15	H34	1.091752
C15	H35	1.092158
C15	H33	1.086713
C16	H36	1.086358
C16	H38	1.092068
C16	H37	1.092675
C17	H39	1.091956
C17	H40	1.090760
C17	C18	1.527457
C18	H41	1.091990
C18	H42	1.090223
C19	C24	1.512997
C19	H45	1.099150
C19	H44	1.100863
C20	C21	1.405120
C21	C22	1.380629
C22	C23	1.500869
C23	H47	1.093703
C23	H46	1.094536
C23	C25	1.518492
C24	H50	1.089910
C24	H48	1.090224
C24	H49	1.090172
C25	H51	1.089194
C25	H52	1.089801
C25	H53	1.088049
C26	H54	1.085083

Total SCF energy

	Value	Units
Total Energy	-1554.00758635	Eh
Nuclear Repulsion	2735.81918280	Eh
Electronic Energy	-4289.82676916	Eh
One Electron Energy	-7563.07593517	Eh
Two Electron Energy	3273.24916601	Eh
Potential Energy	-3102.47154085	Eh
Kinetic Energy	1548.46395450	Eh
Virial Ratio	2.00358008
Dispersion correction	-0.035568612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.85011	28.38721	0.53710
y	5.76770	-5.64022	0.12748
z	8.53849	-8.63632	-0.09783
μ [Debye]			1.42499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00758635	Eh
Final Single Point Energy	-1554.04315496
Nuclear Repulsion	2735.8191828	Eh
Dispersion correction	-0.035568612	Eh

Report data

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