Pyrimidifen_CONF174_gas

Title:	Pyrimidifen_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345892
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_CONF174_gas
Cl	0.086015	0.133176	-2.589094
O	3.140467	1.590666	1.256355
O	-2.657200	-0.299413	0.493831
N	2.549275	-0.260414	-0.921075
N	1.720781	-2.031345	0.285322
N	-0.425722	-2.933422	-0.136394
C	-1.001903	1.936392	1.384257
C	-0.266815	2.597280	0.395120
C	1.129480	2.473183	0.347631
C	-2.504367	1.958493	1.437037
C	1.779873	1.690989	1.301809
C	-0.318383	1.181581	2.328815
C	-3.140587	1.012114	0.416621
C	1.055218	1.058773	2.302159
C	-0.940606	3.423706	-0.664666
C	1.907037	3.166437	-0.734490
C	3.691108	0.289567	1.224864
C	3.795633	-0.247421	-0.196249
C	-3.124687	-1.085326	1.561655
C	1.539733	-1.108967	-0.657275
C	0.323808	-1.072198	-1.365927
C	-0.637671	-2.022389	-1.094861
C	-1.900027	-2.154822	-1.888366
C	-4.545647	-1.588004	1.366762
C	-1.660652	-2.983181	-3.150575
C	0.727819	-2.876018	0.494186
H	-2.906179	2.960246	1.262427
H	-2.832196	1.694129	2.445833
H	-0.875923	0.678105	3.109339
H	-2.902654	1.354668	-0.593198
H	-4.234376	1.058012	0.514796
H	1.558559	0.475786	3.062477
H	-0.447220	4.387021	-0.799113
H	-0.915614	2.916891	-1.632584
H	-1.983310	3.632008	-0.438463
H	1.534286	2.899854	-1.726540
H	1.823303	4.252523	-0.654338
H	2.966786	2.929493	-0.692022
H	4.694941	0.357800	1.650090
H	3.119664	-0.411190	1.836958
H	4.213359	-1.255989	-0.154755
H	4.489419	0.366150	-0.772392
H	2.369399	0.492424	-1.560906
H	-3.049078	-0.552994	2.519456
H	-2.441588	-1.934359	1.619409
H	-2.298700	-1.175819	-2.150268
H	-2.638544	-2.648117	-1.257944
H	-4.633231	-2.157180	0.441080
H	-4.825526	-2.244905	2.191092
H	-5.276954	-0.779252	1.335508
H	-0.945654	-2.500499	-3.816846
H	-1.275259	-3.971681	-2.901644
H	-2.590587	-3.116761	-3.703189
H	0.887787	-3.610840	1.276417

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	1.733669
O2	C11	1.365045
O2	C17	1.413172
O3	C13	1.399903
O3	C19	1.405863
N4	C18	1.441856
N4	C20	1.344919
N4	H43	1.004243
N5	C26	1.320254
N5	C20	1.331183
N6	C26	1.315896
N6	C22	1.339240
C7	C10	1.503553
C7	C8	1.398399
C7	C12	1.388931
C8	C9	1.402603
C8	C15	1.503370
C9	C16	1.502059
C9	C11	1.394738
C10	H28	1.093174
C10	H27	1.093367
C10	C13	1.530248
C11	C14	1.387632
C12	C14	1.379338
C12	H29	1.083308
C13	H31	1.099145
C13	H30	1.092561
C14	H32	1.082271
C15	H33	1.090634
C15	H35	1.087101
C15	H34	1.092864
C16	H38	1.086745
C16	H36	1.092782
C16	H37	1.092254
C17	H40	1.091910
C17	H39	1.092316
C17	C18	1.522775
C18	H42	1.090756
C18	H41	1.092440
C19	H45	1.091246
C19	C24	1.519801
C19	H44	1.098397
C20	C21	1.407840
C21	C22	1.378688
C22	C23	1.496907
C23	H47	1.089119
C23	C25	1.528611
C23	H46	1.089027
C24	H50	1.090810
C24	H48	1.090192
C24	H49	1.090583
C25	H51	1.090010
C25	H52	1.089783
C25	H53	1.089956
C26	H54	1.085098

Total SCF energy

	Value	Units
Total Energy	-1554.00655920	Eh
Nuclear Repulsion	2801.19534778	Eh
Electronic Energy	-4355.20190699	Eh
One Electron Energy	-7694.58283728	Eh
Two Electron Energy	3339.38093030	Eh
Potential Energy	-3102.47360700	Eh
Kinetic Energy	1548.46704779	Eh
Virial Ratio	2.00357742
Dispersion correction	-0.036581158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03190	17.89766	-0.13423
y	2.05582	-1.63229	0.42353
z	4.96815	-5.10435	-0.13620
μ [Debye]			1.18117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0065592	Eh
Final Single Point Energy	-1554.04314036
Nuclear Repulsion	2801.19534778	Eh
Dispersion correction	-0.036581158	Eh

Report data

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