Pyrimidifen_CONF49_gas

Title:	Pyrimidifen_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345823
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_CONF49_gas
Cl	0.912701	-1.538877	-2.548521
O	2.901134	2.104851	0.445610
O	-4.797073	1.553919	-0.417284
N	3.335503	-0.469218	-1.130937
N	2.743558	-1.295661	0.941426
N	0.673425	-2.376501	1.306039
C	-1.071652	1.044068	-0.156450
C	-0.496814	1.007120	1.120842
C	0.849200	1.352213	1.301919
C	-2.505962	0.670793	-0.419853
C	1.606967	1.762537	0.200810
C	-0.293577	1.475986	-1.221819
C	-3.451777	1.843566	-0.152239
C	1.028694	1.841499	-1.057862
C	-1.289940	0.566130	2.321659
C	1.479637	1.302378	2.664697
C	3.902084	1.877559	-0.515684
C	4.343121	0.419655	-0.605932
C	-5.432325	0.772619	0.560562
C	2.459526	-1.136973	-0.347476
C	1.264856	-1.670758	-0.859872
C	0.367281	-2.254813	0.012480
C	-0.967400	-2.759755	-0.453488
C	-6.897983	0.643807	0.209054
C	-1.891456	-3.208376	0.664918
C	1.847282	-1.912250	1.684226
H	-2.796648	-0.199922	0.173101
H	-2.616892	0.371256	-1.465078
H	-0.729413	1.519361	-2.212742
H	-3.174292	2.674604	-0.804872
H	-3.320418	2.199375	0.881080
H	1.589964	2.183263	-1.917309
H	-0.938588	-0.401839	2.687433
H	-1.196526	1.275945	3.144247
H	-2.351384	0.462507	2.111287
H	1.074556	0.490103	3.266189
H	2.555009	1.160242	2.605840
H	1.301189	2.230016	3.215544
H	3.620146	2.252947	-1.506371
H	4.757861	2.474825	-0.194231
H	4.640704	0.057961	0.376441
H	5.225386	0.371933	-1.250349
H	3.036544	-0.303358	-2.077484
H	-5.323974	1.235377	1.553524
H	-4.985213	-0.229163	0.633364
H	-0.801153	-3.582254	-1.156493
H	-1.446106	-1.974674	-1.044773
H	-7.380605	1.620142	0.170386
H	-7.028291	0.161043	-0.759394
H	-7.412438	0.040805	0.957368
H	-1.463411	-4.028008	1.238254
H	-2.095448	-2.398086	1.364094
H	-2.841367	-3.542429	0.248000
H	2.103206	-2.039802	2.730895

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	1.730012
O2	C11	1.360873
O2	C17	1.406289
O3	C13	1.401416
O3	C19	1.403623
N4	C20	1.351682
N4	C18	1.442574
N4	H43	1.006398
N5	C20	1.329332
N5	C26	1.317287
N6	C22	1.334851
N6	C26	1.317761
C7	C8	1.401170
C7	C10	1.505311
C7	C12	1.388152
C8	C9	1.401296
C8	C15	1.505152
C9	C11	1.398219
C9	C16	1.502364
C10	C13	1.530222
C10	H28	1.092942
C10	H27	1.092812
C11	C14	1.387404
C12	C14	1.381623
C12	H29	1.083403
C13	H30	1.092498
C13	H31	1.100729
C14	H32	1.081885
C15	H35	1.087041
C15	H34	1.090511
C15	H33	1.092796
C16	H36	1.088887
C16	H37	1.086320
C16	H38	1.093521
C17	H39	1.096296
C17	H40	1.091977
C17	C18	1.525825
C18	H42	1.093591
C18	H41	1.088317
C19	H44	1.100844
C19	C24	1.512714
C19	H45	1.099444
C20	C21	1.405245
C21	C22	1.381217
C22	C23	1.501155
C23	H47	1.093220
C23	H46	1.094696
C23	C25	1.518543
C24	H48	1.089793
C24	H49	1.089923
C24	H50	1.090068
C25	H53	1.089836
C25	H51	1.087995
C25	H52	1.089509
C26	H54	1.085027

Total SCF energy

	Value	Units
Total Energy	-1554.00605786	Eh
Nuclear Repulsion	2750.25375688	Eh
Electronic Energy	-4304.25981474	Eh
One Electron Energy	-7592.08874286	Eh
Two Electron Energy	3287.82892812	Eh
Potential Energy	-3102.47047843	Eh
Kinetic Energy	1548.46442057	Eh
Virial Ratio	2.00357880
Dispersion correction	-0.036661618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.91381	28.51208	0.59826
y	6.33831	-6.19097	0.14734
z	15.70764	-16.09403	-0.38639
μ [Debye]			1.84858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00605786	Eh
Final Single Point Energy	-1554.04271948
Nuclear Repulsion	2750.25375688	Eh
Dispersion correction	-0.036661618	Eh

Report data

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