Pyrimidifen_CONF529_gas

Title:	Pyrimidifen_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345819
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_CONF529_gas
Cl	1.290004	-2.046223	1.773777
O	2.848054	2.179017	-0.417640
O	-3.516871	0.458206	-0.538076
N	2.967988	-0.694391	-0.307376
N	1.497510	-1.039458	-2.040377
N	-0.556912	-2.170382	-1.726573
C	-1.122973	1.779861	0.764518
C	-0.082025	1.681378	1.699058
C	1.255867	1.791270	1.299189
C	-2.556447	1.711192	1.235805
C	1.542982	2.015905	-0.049959
C	-0.798318	1.982570	-0.568601
C	-3.622602	1.665518	0.159721
C	0.516135	2.112889	-0.975409
C	-0.426029	1.432122	3.141873
C	2.374819	1.670932	2.297476
C	3.322999	1.450301	-1.528410
C	3.869377	0.087813	-1.115586
C	-4.365274	0.341754	-1.648375
C	1.794320	-1.179159	-0.751572
C	0.892032	-1.845781	0.099290
C	-0.280096	-2.345288	-0.428036
C	-1.279738	-3.103913	0.391759
C	-4.250850	-1.061978	-2.201241
C	-2.147781	-2.199941	1.264465
C	0.341116	-1.531659	-2.445519
H	-2.768231	2.582273	1.866720
H	-2.696406	0.842652	1.886480
H	-1.570795	2.051265	-1.321283
H	-3.528026	2.529289	-0.516401
H	-4.611311	1.755472	0.634495
H	0.729599	2.297230	-2.019911
H	-0.822638	0.423185	3.282409
H	0.428526	1.533481	3.804692
H	-1.190173	2.123788	3.499420
H	2.325847	2.456291	3.053809
H	2.336411	0.716575	2.826328
H	3.348513	1.754300	1.823069
H	2.556626	1.318317	-2.293297
H	4.133015	2.033547	-1.972377
H	4.780088	0.215605	-0.529492
H	4.141785	-0.463452	-2.018689
H	3.120455	-0.700028	0.685439
H	-4.091724	1.078624	-2.418780
H	-5.408329	0.554705	-1.369081
H	-0.764442	-3.836511	1.016819
H	-1.911215	-3.656205	-0.303616
H	-4.624386	-1.795159	-1.486013
H	-4.837248	-1.156832	-3.115413
H	-3.214355	-1.314388	-2.426579
H	-1.552669	-1.666914	2.005668
H	-2.673311	-1.463198	0.661750
H	-2.887693	-2.794848	1.800562
H	0.111370	-1.397436	-3.497344

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	1.732762
O2	C17	1.410819
O2	C11	1.365653
O3	C13	1.398464
O3	C19	1.402181
N4	H43	1.004470
N4	C20	1.345291
N4	C18	1.441370
N5	C20	1.329899
N5	C26	1.320473
N6	C26	1.315791
N6	C22	1.339185
C7	C10	1.510521
C7	C12	1.386974
C7	C8	1.402368
C8	C15	1.504055
C8	C9	1.400688
C9	C16	1.504364
C9	C11	1.397532
C10	C13	1.515496
C10	H28	1.094225
C10	H27	1.096215
C11	C14	1.385741
C12	H29	1.080727
C12	C14	1.382122
C13	H31	1.100476
C13	H30	1.100993
C14	H32	1.081912
C15	H34	1.086217
C15	H33	1.093162
C15	H35	1.090944
C16	H36	1.091433
C16	H38	1.086321
C16	H37	1.091768
C17	H39	1.090779
C17	H40	1.092432
C17	C18	1.524902
C18	H41	1.090519
C18	H42	1.092563
C19	C24	1.513016
C19	H44	1.100605
C19	H45	1.100598
C20	C21	1.408004
C21	C22	1.378936
C22	C23	1.498953
C23	H47	1.089650
C23	H46	1.092213
C23	C25	1.527180
C24	H50	1.090326
C24	H49	1.090216
C24	H48	1.090245
C25	H51	1.089797
C25	H52	1.087307
C25	H53	1.090314
C26	H54	1.084958

Total SCF energy

	Value	Units
Total Energy	-1554.00884717	Eh
Nuclear Repulsion	2784.79493074	Eh
Electronic Energy	-4338.80377792	Eh
One Electron Energy	-7661.78355669	Eh
Two Electron Energy	3322.97977877	Eh
Potential Energy	-3102.46258267	Eh
Kinetic Energy	1548.45373549	Eh
Virial Ratio	2.00358752
Dispersion correction	-0.036253365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09188	22.16194	0.07006
y	8.50767	-8.23824	0.26943
z	0.80262	-0.55130	0.25132
μ [Debye]			0.95330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00884717	Eh
Final Single Point Energy	-1554.04510054
Nuclear Repulsion	2784.79493074	Eh
Dispersion correction	-0.036253365	Eh

Report data

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