Pyrimidifen_CONF512_water

Title:	Pyrimidifen_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345566
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_CONF512_water
Cl	1.001694	-2.464161	1.641524
O	2.358861	2.025342	-0.301173
O	-3.629144	2.505407	1.269754
N	3.206409	-0.626221	0.762069
N	2.887245	-0.980892	-1.498129
N	1.160054	-2.378930	-2.313494
C	-1.564511	0.699979	0.157909
C	-1.021850	0.946716	-1.110954
C	0.309595	1.369465	-1.246773
C	-3.000413	0.307027	0.375745
C	1.094718	1.555636	-0.101769
C	-0.748756	0.876262	1.268373
C	-3.951966	1.500233	0.330796
C	0.564041	1.298261	1.156201
C	-1.833411	0.761892	-2.362291
C	0.862285	1.638626	-2.617972
C	3.370476	1.855171	0.676534
C	4.075685	0.513221	0.566365
C	-4.049904	2.242552	2.596495
C	2.522226	-1.212895	-0.236501
C	1.453814	-2.101914	0.009969
C	0.790506	-2.670629	-1.056424
C	-0.367994	-3.602977	-0.886120
C	-5.511149	2.573306	2.831956
C	-1.676784	-2.854680	-0.645412
C	2.185265	-1.561924	-2.450698
H	-3.091231	-0.200235	1.339571
H	-3.343945	-0.416835	-0.366281
H	-1.147620	0.676834	2.256176
H	-4.982230	1.146688	0.458201
H	-3.901098	1.973448	-0.652908
H	1.148239	1.421313	2.057225
H	-1.376198	0.021756	-3.022866
H	-2.849673	0.432219	-2.165243
H	-1.901408	1.689878	-2.934339
H	0.385600	2.511499	-3.071550
H	1.932674	1.820400	-2.614512
H	0.677503	0.800967	-3.292003
H	4.104328	2.640011	0.487735
H	2.996176	2.013620	1.689900
H	4.856003	0.488028	1.328211
H	4.570634	0.422762	-0.396999
H	2.816772	-0.716056	1.688390
H	-3.425227	2.862084	3.243565
H	-3.853741	1.201526	2.877928
H	-0.182988	-4.293036	-0.061651
H	-0.452388	-4.201873	-1.792805
H	-5.722304	3.619320	2.606585
H	-6.176708	1.952502	2.230500
H	-5.763576	2.400677	3.879038
H	-1.893133	-2.164253	-1.461448
H	-2.505658	-3.558952	-0.577243
H	-1.649363	-2.283781	0.281799
H	2.497182	-1.347179	-3.466752

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	1.731360
O2	C11	1.363247
O2	C17	1.417122
O3	C13	1.412880
O3	C19	1.416465
N4	C18	1.446468
N4	C20	1.345152
N4	H43	1.008939
N5	C20	1.333705
N5	C26	1.318242
N6	C26	1.318098
N6	C22	1.342341
C7	C12	1.389123
C7	C10	1.504553
C7	C8	1.401918
C8	C15	1.502876
C8	C9	1.403535
C9	C11	1.400754
C9	C16	1.502698
C10	H27	1.092942
C10	H28	1.092059
C10	C13	1.526831
C11	C14	1.389370
C12	H29	1.083798
C12	C14	1.383511
C13	H31	1.092792
C13	H30	1.096663
C14	H32	1.080867
C15	H34	1.086416
C15	H33	1.092339
C15	H35	1.092255
C16	H37	1.085719
C16	H36	1.093101
C16	H38	1.090933
C17	C18	1.519963
C17	H40	1.091841
C17	H39	1.090943
C18	H41	1.090844
C18	H42	1.086843
C19	H44	1.092127
C19	H45	1.096093
C19	C24	1.516600
C20	C21	1.411597
C21	C22	1.378626
C22	C23	1.496796
C23	H46	1.090944
C23	C25	1.526702
C23	H47	1.089897
C24	H49	1.090924
C24	H48	1.090653
C24	H50	1.090826
C25	H52	1.089806
C25	H51	1.090601
C25	H53	1.089219
C26	H54	1.084331

Solvation input


CPCM Dielectric	-0.03849169Eh
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	-1554.02581449	Eh
Nuclear Repulsion	2737.65339984	Eh
Electronic Energy	-4291.67921432	Eh
One Electron Energy	-7568.62808795	Eh
Two Electron Energy	3276.94887362	Eh
Potential Energy	-3102.43517519	Eh
Kinetic Energy	1548.40936070	Eh
Virial Ratio	2.00362724
Dispersion correction	-0.035706238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.49080	28.33475	-0.15605
y	14.25593	-14.56346	-0.30753
z	-1.59662	3.41209	1.81547
μ [Debye]			4.69707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02581449	Eh
Final Single Point Energy	-1554.06152072
CPCM Dielectric	-0.03849169	Eh
Nuclear Repulsion	2737.65339984	Eh
Dispersion correction	-0.035706238	Eh

Report data

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