Pyrimidifen_CONF348_gas

Title:	Pyrimidifen_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345856
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_CONF348_gas
Cl	0.544834	-1.274844	-2.618814
O	2.171593	2.152047	0.573397
O	-3.963424	2.044889	1.182714
N	2.857794	-0.095486	-1.111160
N	2.891804	-1.700557	0.531740
N	1.352131	-3.494627	0.561347
C	-1.583766	0.379731	0.827473
C	-1.228551	1.133388	-0.296680
C	0.052283	1.701939	-0.387810
C	-2.965497	-0.172528	1.050645
C	0.960473	1.529658	0.657494
C	-0.644505	0.207508	1.838428
C	-3.854733	0.802553	1.823819
C	0.610249	0.777668	1.771211
C	-2.171959	1.335643	-1.449678
C	0.435112	2.491657	-1.607499
C	3.334711	1.392385	0.825820
C	3.846136	0.712394	-0.439401
C	-3.216996	3.088382	1.765071
C	2.341454	-1.217829	-0.578652
C	1.255843	-1.895689	-1.165945
C	0.782427	-3.040613	-0.561536
C	-0.393385	-3.810420	-1.078134
C	-3.339153	4.317865	0.894333
C	-1.708143	-3.222397	-0.568874
C	2.366287	-2.803066	1.033475
H	-2.901256	-1.097575	1.630899
H	-3.451791	-0.447080	0.113898
H	-0.908700	-0.376438	2.712713
H	-3.464483	0.914230	2.844210
H	-4.859674	0.376818	1.916335
H	1.303133	0.644082	2.591401
H	-2.199228	2.378222	-1.767599
H	-1.853245	0.749214	-2.315287
H	-3.194175	1.060619	-1.215927
H	0.307087	1.900370	-2.516959
H	-0.191749	3.378021	-1.723913
H	1.464313	2.837098	-1.565808
H	4.096636	2.086381	1.187264
H	3.177113	0.644052	1.604179
H	4.714943	0.103464	-0.181297
H	4.179120	1.463444	-1.156343
H	2.355340	0.323432	-1.873876
H	-2.160535	2.814424	1.870076
H	-3.592768	3.307856	2.775334
H	-0.290329	-4.838372	-0.730894
H	-0.393647	-3.829098	-2.168808
H	-2.925679	4.137349	-0.098008
H	-4.379377	4.622701	0.780095
H	-2.790430	5.147379	1.340113
H	-1.848759	-2.200040	-0.918883
H	-2.553607	-3.817196	-0.913881
H	-1.727835	-3.208578	0.520554
H	2.829766	-3.179772	1.939301

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	1.732573
O2	C17	1.411966
O2	C11	1.364277
O3	C13	1.402223
O3	C19	1.408961
N4	C20	1.345298
N4	H43	1.004832
N4	C18	1.442481
N5	C26	1.320391
N5	C20	1.329993
N6	C22	1.338491
N6	C26	1.315171
C7	C12	1.390648
C7	C10	1.504652
C7	C8	1.399249
C8	C15	1.503439
C8	C9	1.404311
C9	C11	1.395403
C9	C16	1.502616
C10	C13	1.529484
C10	H27	1.093862
C10	H28	1.090576
C11	C14	1.388709
C12	H29	1.084051
C12	C14	1.379858
C13	H30	1.098164
C13	H31	1.095315
C14	H32	1.081964
C15	H33	1.090316
C15	H35	1.084068
C15	H34	1.093049
C16	H38	1.086426
C16	H37	1.091855
C16	H36	1.092304
C17	H39	1.092155
C17	C18	1.524706
C17	H40	1.091184
C18	H42	1.090395
C18	H41	1.091897
C19	C24	1.511534
C19	H44	1.096444
C19	H45	1.100002
C20	C21	1.408176
C21	C22	1.378508
C22	C23	1.497334
C23	H46	1.089900
C23	C25	1.527647
C23	H47	1.090834
C24	H50	1.089913
C24	H48	1.090086
C24	H49	1.089973
C25	H53	1.089694
C25	H51	1.089722
C25	H52	1.089782
C26	H54	1.085007

Total SCF energy

	Value	Units
Total Energy	-1554.00709333	Eh
Nuclear Repulsion	2763.99177844	Eh
Electronic Energy	-4317.99887177	Eh
One Electron Energy	-7619.62918697	Eh
Two Electron Energy	3301.63031521	Eh
Potential Energy	-3102.48186062	Eh
Kinetic Energy	1548.47476729	Eh
Virial Ratio	2.00357276
Dispersion correction	-0.036687488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13830	21.45317	0.31487
y	16.10095	-15.72407	0.37688
z	8.45880	-8.56744	-0.10864
μ [Debye]			1.27846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00709333	Eh
Final Single Point Energy	-1554.04378082
Nuclear Repulsion	2763.99177844	Eh
Dispersion correction	-0.036687488	Eh

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