Pyrimidifen_CONF225_gas

Title:	Pyrimidifen_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345879
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_CONF225_gas
Cl	-0.559238	-1.322460	0.602960
O	3.085337	1.958585	0.297955
O	-3.198298	0.441080	1.268021
N	2.392258	-0.938012	0.312513
N	2.495476	-1.668744	-1.867584
N	0.582700	-2.462461	-3.011385
C	-1.060083	2.223505	0.119324
C	-0.380441	2.421971	1.325055
C	1.018652	2.326000	1.372853
C	-2.555182	2.362095	-0.016178
C	1.725499	2.001893	0.210042
C	-0.325216	1.906984	-1.015296
C	-3.317234	1.047155	0.013132
C	1.050007	1.791062	-0.984606
C	-1.143382	2.764301	2.576838
C	1.757725	2.584641	2.658490
C	3.805989	0.972994	-0.408309
C	3.726787	-0.392313	0.261954
C	-3.926792	-0.752941	1.374861
C	1.771852	-1.428367	-0.777472
C	0.388420	-1.693930	-0.791038
C	-0.177558	-2.204964	-1.939769
C	-1.637813	-2.520845	-2.052106
C	-3.699275	-1.358839	2.740966
C	-1.978010	-3.874246	-1.429530
C	1.863795	-2.179877	-2.909289
H	-2.776289	2.831629	-0.978948
H	-2.966563	3.034814	0.738149
H	-0.839139	1.756019	-1.957998
H	-2.932515	0.383384	-0.777105
H	-4.375179	1.240652	-0.225288
H	1.581143	1.554692	-1.896805
H	-2.099578	2.249557	2.615592
H	-0.600257	2.488169	3.477750
H	-1.338007	3.838464	2.641510
H	1.516128	1.839580	3.420350
H	2.834153	2.571943	2.519584
H	1.495021	3.557649	3.075782
H	3.496958	0.893367	-1.453887
H	4.845098	1.307747	-0.409394
H	4.092245	-0.321810	1.287421
H	4.379904	-1.084006	-0.270812
H	1.801376	-0.636099	1.069139
H	-3.619022	-1.465312	0.594905
H	-5.000315	-0.565245	1.220284
H	-1.890898	-2.529129	-3.112076
H	-2.231915	-1.736470	-1.578563
H	-2.646741	-1.592207	2.900456
H	-4.021748	-0.682324	3.532023
H	-4.265877	-2.284823	2.837905
H	-3.036997	-4.099369	-1.555718
H	-1.408106	-4.672398	-1.904254
H	-1.758615	-3.890956	-0.362354
H	2.474550	-2.378721	-3.783705

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	1.726058
O2	C17	1.410510
O2	C11	1.363365
O3	C13	1.398649
O3	C19	1.402785
N4	C18	1.442675
N4	H43	1.006368
N4	C20	1.346632
N5	C26	1.321146
N5	C20	1.330322
N6	C22	1.338902
N6	C26	1.315858
C7	C10	1.507610
C7	C8	1.398245
C7	C12	1.388372
C8	C9	1.403195
C8	C15	1.505400
C9	C16	1.505319
C9	C11	1.398859
C10	H27	1.093744
C10	C13	1.520082
C10	H28	1.091235
C11	C14	1.388497
C12	C14	1.380441
C12	H29	1.084248
C13	H31	1.101605
C13	H30	1.101397
C14	H32	1.081704
C15	H35	1.093566
C15	H34	1.087601
C15	H33	1.086634
C16	H36	1.092664
C16	H37	1.085428
C16	H38	1.090821
C17	H40	1.091700
C17	C18	1.523020
C17	H39	1.093194
C18	H41	1.090923
C18	H42	1.090340
C19	H45	1.100716
C19	C24	1.511661
C19	H44	1.100239
C20	C21	1.408755
C21	C22	1.378793
C22	C23	1.498247
C23	H46	1.089797
C23	C25	1.528080
C23	H47	1.091991
C24	H48	1.089828
C24	H50	1.089900
C24	H49	1.089694
C25	H53	1.089623
C25	H51	1.089980
C25	H52	1.089587
C26	H54	1.084972

Total SCF energy

	Value	Units
Total Energy	-1554.01017328	Eh
Nuclear Repulsion	2760.63166964	Eh
Electronic Energy	-4314.64184292	Eh
One Electron Energy	-7612.96926550	Eh
Two Electron Energy	3298.32742258	Eh
Potential Energy	-3102.48056869	Eh
Kinetic Energy	1548.47039540	Eh
Virial Ratio	2.00357758
Dispersion correction	-0.034394812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.21399	16.85811	-0.35588
y	3.67879	-3.68043	-0.00164
z	10.25126	-9.75246	0.49880
μ [Debye]			1.55748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01017328	Eh
Final Single Point Energy	-1554.0445681
Nuclear Repulsion	2760.63166964	Eh
Dispersion correction	-0.034394812	Eh

Report data

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