Pyrimidifen_CONF157_water

Title:	Pyrimidifen_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345664
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_CONF157_water
Cl	0.307712	-1.250123	-2.541382
O	3.254130	1.949890	0.515620
O	-4.339906	0.824975	-0.312298
N	2.852097	-0.648703	-1.077854
N	2.104637	-1.394000	0.976990
N	-0.065049	-2.301088	1.256919
C	-0.886855	2.125648	0.139849
C	-0.285186	1.855720	1.375656
C	1.112624	1.784169	1.483836
C	-2.380031	2.164532	-0.046562
C	1.899735	1.984671	0.346109
C	-0.071123	2.319863	-0.969591
C	-2.937595	0.756708	-0.171517
C	1.306926	2.257526	-0.880462
C	-1.101089	1.617040	2.614910
C	1.739083	1.504243	2.819468
C	4.088152	1.432996	-0.507471
C	4.085467	-0.083937	-0.579296
C	-4.967335	-0.438458	-0.417531
C	1.876816	-1.167569	-0.317835
C	0.622159	-1.527216	-0.860761
C	-0.321818	-2.116083	-0.048184
C	-1.629457	-2.628310	-0.564578
C	-5.050395	-1.189050	0.898482
C	-1.484428	-4.028119	-1.159798
C	1.123272	-1.922006	1.682628
H	-2.615330	2.725948	-0.953640
H	-2.871853	2.683503	0.779418
H	-0.525329	2.532876	-1.930131
H	-2.651015	0.165940	0.707873
H	-2.487390	0.265473	-1.045613
H	1.900214	2.427424	-1.768786
H	-2.162863	1.795673	2.465889
H	-0.992752	0.587865	2.965514
H	-0.776787	2.259612	3.435298
H	1.588218	2.338678	3.508636
H	1.294915	0.626369	3.291011
H	2.808836	1.329765	2.752829
H	3.854917	1.861948	-1.485607
H	5.097645	1.758242	-0.253858
H	4.308848	-0.511189	0.394990
H	4.895263	-0.377959	-1.249569
H	2.611634	-0.400064	-2.025163
H	-4.460608	-1.055081	-1.171679
H	-5.975578	-0.246320	-0.790335
H	-2.041780	-1.954886	-1.316037
H	-2.337040	-2.656235	0.264152
H	-5.616196	-2.110587	0.756234
H	-4.070366	-1.466385	1.288034
H	-5.563605	-0.597393	1.657867
H	-1.094983	-4.734266	-0.426564
H	-2.454583	-4.395865	-1.493096
H	-0.815243	-4.033262	-2.020299
H	1.328772	-2.078001	2.735903

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	1.732092
O2	C11	1.365405
O2	C17	1.417564
O3	C13	1.411012
O3	C19	1.414569
N4	C20	1.340904
N4	C18	1.445241
N4	H43	1.008483
N5	C20	1.334071
N5	C26	1.319012
N6	C22	1.342926
N6	C26	1.317967
C7	C10	1.505269
C7	C12	1.390682
C7	C8	1.400745
C8	C9	1.403815
C8	C15	1.502803
C9	C11	1.397915
C9	C16	1.501573
C10	H27	1.092403
C10	C13	1.519362
C10	H28	1.092457
C11	C14	1.389370
C12	C14	1.382335
C12	H29	1.083658
C13	H31	1.099109
C13	H30	1.097480
C14	H32	1.081654
C15	H35	1.091379
C15	H34	1.092640
C15	H33	1.086960
C16	H38	1.085935
C16	H36	1.092701
C16	H37	1.091009
C17	H39	1.093228
C17	H40	1.090496
C17	C18	1.518635
C18	H42	1.091551
C18	H41	1.087049
C19	H45	1.091995
C19	C24	1.517293
C19	H44	1.098060
C20	C21	1.413605
C21	C22	1.377729
C22	C23	1.496315
C23	C25	1.528000
C23	H46	1.090046
C23	H47	1.090067
C24	H50	1.090921
C24	H48	1.090686
C24	H49	1.090469
C25	H51	1.089928
C25	H53	1.090090
C25	H52	1.089736
C26	H54	1.084414

Solvation input


CPCM Dielectric	-0.03486552Eh
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	-1554.02742172	Eh
Nuclear Repulsion	2755.82616279	Eh
Electronic Energy	-4309.85358451	Eh
One Electron Energy	-7604.11289698	Eh
Two Electron Energy	3294.25931247	Eh
Potential Energy	-3102.43531519	Eh
Kinetic Energy	1548.40789347	Eh
Virial Ratio	2.00362923
Dispersion correction	-0.035804901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19251	20.21814	1.02563
y	-0.86127	0.39870	-0.46257
z	12.15787	-13.54545	-1.38758
μ [Debye]			4.54070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02742172	Eh
Final Single Point Energy	-1554.06322662
CPCM Dielectric	-0.03486552	Eh
Nuclear Repulsion	2755.82616279	Eh
Dispersion correction	-0.035804901	Eh

Report data

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