Pyrimidifen_CONF541_water

Title:	Pyrimidifen_CONF541_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345562
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_CONF541_water
Cl	0.968147	-0.842977	-2.425076
O	3.062404	2.003148	0.993631
O	-4.397611	-0.300584	0.852066
N	3.226671	-0.530544	-0.474502
N	2.237840	-1.765494	1.200213
N	0.026466	-2.588002	1.000556
C	-1.025779	1.384439	0.468368
C	-0.255732	1.976661	-0.544632
C	1.124618	2.160334	-0.381612
C	-2.483849	1.086506	0.221434
C	1.716186	1.795694	0.832003
C	-0.407278	1.060688	1.670399
C	-3.133469	0.178108	1.258416
C	0.946616	1.277027	1.862251
C	-0.919549	2.369463	-1.833991
C	1.958086	2.712139	-1.504025
C	3.843530	0.919445	1.480349
C	4.287214	-0.028403	0.374476
C	-5.431720	0.664423	0.890337
C	2.176220	-1.232057	-0.020666
C	1.018554	-1.437991	-0.801090
C	-0.056435	-2.097467	-0.246620
C	-1.335156	-2.326381	-0.989082
C	-6.747034	-0.016800	0.593950
C	-1.274489	-3.588322	-1.847462
C	1.167233	-2.404195	1.633303
H	-2.584986	0.602990	-0.755432
H	-3.042313	2.025559	0.146384
H	-0.973845	0.631911	2.486548
H	-3.216464	0.690615	2.226261
H	-2.513671	-0.707759	1.414589
H	1.393078	1.029067	2.816481
H	-0.356728	3.124155	-2.378474
H	-1.034933	1.508996	-2.498668
H	-1.916756	2.775005	-1.665433
H	1.751223	2.195382	-2.441308
H	1.754251	3.771501	-1.674784
H	3.023519	2.619133	-1.310928
H	4.737453	1.354839	1.929143
H	3.322172	0.374508	2.267367
H	4.833637	-0.851665	0.837922
H	4.988212	0.477080	-0.287495
H	3.099799	-0.036125	-1.343114
H	-5.257181	1.462286	0.158981
H	-5.466385	1.141521	1.878841
H	-1.572118	-1.465698	-1.616157
H	-2.139249	-2.419959	-0.258824
H	-6.743757	-0.478345	-0.394185
H	-6.976441	-0.785271	1.333071
H	-7.553307	0.716160	0.613872
H	-0.501588	-3.518327	-2.612600
H	-1.068007	-4.469646	-1.240543
H	-2.227457	-3.747588	-2.351415
H	1.236518	-2.819794	2.632516

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	1.730293
O2	C11	1.371665
O2	C17	1.421782
O3	C13	1.411496
O3	C19	1.414950
N4	C18	1.448330
N4	C20	1.342213
N4	H43	1.007489
N5	C26	1.319737
N5	C20	1.333753
N6	C26	1.317385
N6	C22	1.342738
C7	C12	1.390049
C7	C10	1.508545
C7	C8	1.403520
C8	C9	1.402026
C8	C15	1.502462
C9	C11	1.398491
C9	C16	1.502987
C10	H27	1.094661
C10	H28	1.095142
C10	C13	1.523983
C11	C14	1.386602
C12	H29	1.082103
C12	C14	1.384427
C13	H31	1.092383
C13	H30	1.098306
C14	H32	1.082297
C15	H33	1.087561
C15	H35	1.089632
C15	H34	1.093395
C16	H37	1.092225
C16	H38	1.086777
C16	H36	1.090105
C17	H39	1.090909
C17	C18	1.522572
C17	H40	1.090031
C18	H42	1.088631
C18	H41	1.091385
C19	H45	1.098164
C19	H44	1.096326
C19	C24	1.510616
C20	C21	1.411262
C21	C22	1.377660
C22	C23	1.496255
C23	C25	1.527413
C23	H46	1.090940
C23	H47	1.090229
C24	H48	1.090617
C24	H49	1.090631
C24	H50	1.089818
C25	H51	1.089822
C25	H52	1.089825
C25	H53	1.089717
C26	H54	1.084412

Solvation input


CPCM Dielectric	-0.03181589Eh
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	-1554.02388587	Eh
Nuclear Repulsion	2751.28624927	Eh
Electronic Energy	-4305.31013514	Eh
One Electron Energy	-7594.99156554	Eh
Two Electron Energy	3289.68143040	Eh
Potential Energy	-3102.42506773	Eh
Kinetic Energy	1548.40118186	Eh
Virial Ratio	2.00363130
Dispersion correction	-0.035789506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.18638	25.76506	0.57868
y	6.82330	-5.74578	1.07752
z	1.13145	-1.94845	-0.81699
μ [Debye]			3.73860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02388587	Eh
Final Single Point Energy	-1554.05967537
CPCM Dielectric	-0.03181589	Eh
Nuclear Repulsion	2751.28624927	Eh
Dispersion correction	-0.035789506	Eh

Report data

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