Pyrimidifen_CONF510_water

Title:	Pyrimidifen_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345567
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_CONF510_water
Cl	0.749772	-1.952386	1.379576
O	2.605654	2.352671	-0.248904
O	-5.060858	1.559366	0.089356
N	3.158028	-0.530022	0.276489
N	2.985879	-1.424756	-1.837709
N	1.261256	-2.937170	-2.422890
C	-1.339602	1.030485	-0.062995
C	-0.647457	1.375176	1.104209
C	0.695044	1.781753	1.039946
C	-2.792732	0.638115	-0.055127
C	1.326240	1.865263	-0.202702
C	-0.670869	1.100442	-1.281323
C	-3.684140	1.874816	0.044477
C	0.644434	1.519967	-1.363439
C	-1.293429	1.291153	2.457487
C	1.434230	2.095562	2.307753
C	3.592012	1.604954	-0.948475
C	4.142545	0.453806	-0.125921
C	-5.537165	1.176366	1.368358
C	2.510845	-1.319821	-0.594753
C	1.365750	-2.062282	-0.234986
C	0.759903	-2.862929	-1.179231
C	-0.486075	-3.644495	-0.902157
C	-5.780341	2.353255	2.292508
C	-1.734033	-2.772773	-1.028427
C	2.337318	-2.218201	-2.668735
H	-3.009356	-0.053433	0.762409
H	-3.029174	0.106559	-0.979622
H	-1.195973	0.831980	-2.190457
H	-3.531394	2.493682	-0.843267
H	-3.387598	2.486773	0.905025
H	1.125579	1.587175	-2.330961
H	-0.774004	0.571087	3.094353
H	-1.257754	2.249743	2.978361
H	-2.335928	0.986511	2.416095
H	1.412689	1.245518	2.993369
H	2.476510	2.347456	2.134699
H	0.980374	2.934206	2.840313
H	3.217647	1.253459	-1.911288
H	4.409517	2.297234	-1.154117
H	4.595431	0.835875	0.788059
H	4.941232	-0.020557	-0.696886
H	2.715247	-0.368959	1.167670
H	-4.856736	0.461993	1.846516
H	-6.475627	0.645800	1.195952
H	-0.448453	-4.091204	0.092233
H	-0.538199	-4.462403	-1.620318
H	-6.202353	1.997640	3.233070
H	-4.860542	2.888406	2.531429
H	-6.486269	3.061045	1.856860
H	-1.751967	-1.987871	-0.273571
H	-1.790836	-2.299939	-2.009284
H	-2.631420	-3.377534	-0.898113
H	2.747914	-2.290102	-3.669684

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	1.731565
O2	C11	1.369891
O2	C17	1.421753
O3	C19	1.417534
O3	C13	1.413108
N4	C20	1.342271
N4	H43	1.008067
N4	C18	1.448836
N5	C20	1.334769
N5	C26	1.319390
N6	C22	1.342965
N6	C26	1.317295
C7	C8	1.400086
C7	C12	1.391553
C7	C10	1.505192
C8	C15	1.501899
C8	C9	1.404188
C9	C11	1.396265
C9	C16	1.500735
C10	H27	1.092488
C10	H28	1.092313
C10	C13	1.527730
C11	C14	1.389748
C12	H29	1.083665
C12	C14	1.383028
C13	H31	1.096801
C13	H30	1.092893
C14	H32	1.082643
C15	H34	1.091548
C15	H35	1.086887
C15	H33	1.092655
C16	H36	1.092295
C16	H37	1.086161
C16	H38	1.092213
C17	H39	1.091195
C17	H40	1.090805
C17	C18	1.518164
C18	H41	1.089239
C18	H42	1.090377
C19	C24	1.516000
C19	H44	1.096334
C19	H45	1.091758
C20	C21	1.411355
C21	C22	1.378291
C22	C23	1.496689
C23	H46	1.090768
C23	C25	1.527496
C23	H47	1.089700
C24	H49	1.090642
C24	H50	1.090454
C24	H48	1.090510
C25	H51	1.089128
C25	H52	1.090357
C25	H53	1.089964
C26	H54	1.084278

Solvation input


CPCM Dielectric	-0.03287882Eh
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	-1554.02570790	Eh
Nuclear Repulsion	2697.86127227	Eh
Electronic Energy	-4251.88698017	Eh
One Electron Energy	-7487.47294996	Eh
Two Electron Energy	3235.58596979	Eh
Potential Energy	-3102.42989721	Eh
Kinetic Energy	1548.40418931	Eh
Virial Ratio	2.00363052
Dispersion correction	-0.034345384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.53308	26.10273	0.56965
y	14.17279	-13.96582	0.20697
z	9.45937	-7.62150	1.83787
μ [Debye]			4.91897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0257079	Eh
Final Single Point Energy	-1554.06005328
CPCM Dielectric	-0.03287882	Eh
Nuclear Repulsion	2697.86127227	Eh
Dispersion correction	-0.034345384	Eh

Report data

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