Pyrimidifen_CONF273_water

Title:	Pyrimidifen_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345626
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_CONF273_water
Cl	0.092371	-1.231251	-2.337637
O	3.218692	2.191129	0.135651
O	-4.327729	0.400248	-0.306928
N	2.836862	-0.508525	-1.366243
N	2.548484	-1.383725	0.755009
N	0.496382	-2.354874	1.429247
C	-0.864486	1.501471	0.569917
C	0.003154	1.412838	1.668746
C	1.378583	1.633957	1.514579
C	-2.315071	1.120130	0.726356
C	1.871106	1.984764	0.252859
C	-0.344175	1.900802	-0.655343
C	-3.075600	0.988112	-0.579675
C	1.007011	2.152795	-0.818122
C	-0.541943	1.027207	3.015646
C	2.307260	1.477260	2.685908
C	3.899739	1.714473	-1.014501
C	4.058935	0.203156	-1.060039
C	-5.073979	0.139058	-1.478303
C	2.056540	-1.115653	-0.456710
C	0.738099	-1.515706	-0.757143
C	-0.026195	-2.124239	0.217937
C	-1.441255	-2.546224	-0.047360
C	-6.322089	-0.629825	-1.114545
C	-2.200277	-3.064133	1.160128
C	1.744948	-1.972798	1.617612
H	-2.830811	1.836864	1.374262
H	-2.366924	0.157524	1.245999
H	-0.987203	2.009504	-1.518539
H	-2.512564	0.361724	-1.285599
H	-3.206033	1.968301	-1.058675
H	1.373129	2.457376	-1.789815
H	-0.591408	-0.059050	3.131355
H	0.069117	1.407985	3.831312
H	-1.550411	1.409132	3.169359
H	3.352121	1.476534	2.388413
H	2.179107	2.286949	3.408279
H	2.123004	0.544893	3.220318
H	3.439100	2.074087	-1.939517
H	4.894785	2.157830	-0.964885
H	4.466022	-0.166347	-0.122117
H	4.794251	-0.018947	-1.835664
H	2.388486	-0.232208	-2.226664
H	-4.471013	-0.441986	-2.188758
H	-5.337983	1.077968	-1.982827
H	-1.428700	-3.308027	-0.833259
H	-1.982632	-1.702538	-0.481793
H	-6.904931	-0.829925	-2.013357
H	-6.078834	-1.588898	-0.655370
H	-6.954787	-0.068796	-0.425858
H	-2.247933	-2.324777	1.959571
H	-3.223685	-3.299113	0.868469
H	-1.757647	-3.971375	1.568399
H	2.167118	-2.177376	2.595596

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	1.730850
O2	C11	1.368325
O2	C17	1.419111
O3	C19	1.413233
O3	C13	1.409894
N4	C20	1.343412
N4	C18	1.446967
N4	H43	1.008819
N5	C20	1.334966
N5	C26	1.317862
N6	C22	1.339235
N6	C26	1.319235
C7	C10	1.508009
C7	C12	1.389766
C7	C8	1.402883
C8	C9	1.401594
C8	C15	1.503324
C9	C11	1.399136
C9	C16	1.502999
C10	H27	1.095207
C10	H28	1.095138
C10	C13	1.517086
C11	C14	1.386324
C12	H29	1.081854
C12	C14	1.384089
C13	H30	1.098954
C13	H31	1.098738
C14	H32	1.082127
C15	H35	1.089267
C15	H33	1.093522
C15	H34	1.087979
C16	H37	1.092630
C16	H36	1.086388
C16	H38	1.090345
C17	H39	1.094150
C17	H40	1.090479
C17	C18	1.520361
C18	H42	1.091611
C18	H41	1.087175
C19	H45	1.098087
C19	H44	1.098147
C19	C24	1.510391
C20	C21	1.410173
C21	C22	1.380304
C22	C23	1.500283
C23	C25	1.517357
C23	H47	1.092532
C23	H46	1.094595
C24	H50	1.090573
C24	H48	1.089774
C24	H49	1.090796
C25	H53	1.088896
C25	H51	1.089967
C25	H52	1.089791
C26	H54	1.084681

Solvation input


CPCM Dielectric	-0.03346974Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02478354	Eh
Nuclear Repulsion	2760.12148673	Eh
Electronic Energy	-4314.14627027	Eh
One Electron Energy	-7612.84437727	Eh
Two Electron Energy	3298.69810700	Eh
Potential Energy	-3102.41704698	Eh
Kinetic Energy	1548.39226344	Eh
Virial Ratio	2.00363766
Dispersion correction	-0.036104004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31327	22.68346	0.37019
y	3.24465	-2.83393	0.41072
z	10.19928	-12.28886	-2.08958
μ [Debye]			5.49410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02478354	Eh
Final Single Point Energy	-1554.06088755
CPCM Dielectric	-0.03346974	Eh
Nuclear Repulsion	2760.12148673	Eh
Dispersion correction	-0.036104004	Eh

Report data

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