Pyrimidifen_CONF83_gas

Title:	Pyrimidifen_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345809
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_CONF83_gas
Cl	2.608516	-3.141586	0.651291
O	2.751116	1.604620	0.543756
O	-3.402501	1.091386	-1.271214
N	2.856276	-0.730655	-1.125502
N	0.591234	-0.495945	-1.474705
N	-0.992831	-1.917160	-0.451746
C	-1.237683	2.706086	0.135335
C	-0.843960	1.757114	1.086456
C	0.506125	1.395411	1.208390
C	-2.663252	3.135961	-0.103023
C	1.454941	1.986923	0.374896
C	-0.258497	3.284765	-0.664404
C	-3.296036	2.484755	-1.334320
C	1.073081	2.938882	-0.558594
C	-1.836802	1.066233	1.979650
C	0.930261	0.371424	2.222762
C	3.610379	1.555822	-0.565343
C	3.160108	0.576000	-1.649033
C	-4.479070	0.604203	-0.511021
C	1.592386	-1.155533	-0.905702
C	1.308922	-2.279561	-0.106077
C	-0.008890	-2.635123	0.097793
C	-0.418753	-3.783260	0.969911
C	-4.539315	-0.900405	-0.655631
C	-0.540226	-3.362534	2.433377
C	-0.636605	-0.894659	-1.207971
H	-2.683321	4.216465	-0.275695
H	-3.293732	2.977084	0.772490
H	-0.545091	4.034406	-1.393626
H	-2.676501	2.704963	-2.207598
H	-4.280497	2.942909	-1.515331
H	1.799575	3.423319	-1.197901
H	-1.474716	0.992684	3.004859
H	-2.794391	1.577523	2.021026
H	-2.029493	0.048533	1.628797
H	0.245525	-0.475424	2.247438
H	1.924099	-0.018167	2.021735
H	0.948739	0.796801	3.229917
H	3.769711	2.541881	-1.019557
H	4.575099	1.246178	-0.156792
H	3.960016	0.503009	-2.391828
H	2.274497	0.939322	-2.166611
H	3.585677	-1.210249	-0.625194
H	-5.422041	1.055694	-0.854679
H	-4.374164	0.868111	0.549754
H	0.288730	-4.608469	0.880143
H	-1.384535	-4.138234	0.610212
H	-4.711849	-1.186558	-1.693188
H	-3.612982	-1.371890	-0.325375
H	-5.358819	-1.299328	-0.057101
H	-0.877835	-4.197960	3.046407
H	0.414794	-3.021871	2.832949
H	-1.262781	-2.553834	2.545101
H	-1.438033	-0.313756	-1.646673

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	1.733678
O2	C11	1.361888
O2	C17	1.403857
O3	C13	1.398855
O3	C19	1.405077
N4	C20	1.351389
N4	H43	1.006153
N4	C18	1.440051
N5	C20	1.327074
N5	C26	1.318222
N6	C26	1.320713
N6	C22	1.336265
C7	C8	1.400070
C7	C10	1.507930
C7	C12	1.390416
C8	C15	1.503611
C8	C9	1.403006
C9	C11	1.394579
C9	C16	1.502462
C10	H27	1.094398
C10	H28	1.090537
C10	C13	1.529894
C11	C14	1.386884
C12	C14	1.379830
C12	H29	1.084372
C13	H30	1.093128
C13	H31	1.100833
C14	H32	1.082214
C15	H33	1.089756
C15	H34	1.086327
C15	H35	1.093591
C16	H37	1.086235
C16	H36	1.089323
C16	H38	1.093457
C17	C18	1.528784
C17	H39	1.097274
C17	H40	1.092464
C18	H41	1.094041
C18	H42	1.088208
C19	C24	1.512741
C19	H45	1.098133
C19	H44	1.100518
C20	C21	1.408258
C21	C22	1.380078
C22	C23	1.498932
C23	C25	1.527579
C23	H46	1.090670
C23	H47	1.090011
C24	H49	1.090624
C24	H48	1.090035
C24	H50	1.090396
C25	H52	1.089850
C25	H53	1.090213
C25	H51	1.089827
C26	H54	1.082679

Total SCF energy

	Value	Units
Total Energy	-1554.00682943	Eh
Nuclear Repulsion	2760.19748632	Eh
Electronic Energy	-4314.20431575	Eh
One Electron Energy	-7612.63926831	Eh
Two Electron Energy	3298.43495256	Eh
Potential Energy	-3102.47108907	Eh
Kinetic Energy	1548.46425964	Eh
Virial Ratio	2.00357940
Dispersion correction	-0.036717990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83452	27.26236	0.42784
y	10.27434	-9.94909	0.32525
z	6.23634	-6.19853	0.03781
μ [Debye]			1.36942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00682943	Eh
Final Single Point Energy	-1554.04354742
Nuclear Repulsion	2760.19748632	Eh
Dispersion correction	-0.036717990	Eh

Report data

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