Pyrimidifen_CONF64_water

Title:	Pyrimidifen_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345556
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_CONF64_water
Cl	1.060481	-2.086969	1.999214
O	2.179586	2.156257	-0.577315
O	-3.809815	2.019023	1.523469
N	3.149187	-0.526727	0.519404
N	2.430338	-1.150737	-1.585571
N	0.498274	-2.481912	-1.900054
C	-1.556803	0.510082	0.250604
C	-1.142993	0.742110	-1.068357
C	0.124826	1.284255	-1.331253
C	-2.909897	-0.050334	0.597388
C	0.968946	1.608536	-0.263316
C	-0.695504	0.856202	1.284881
C	-4.026364	0.988467	0.579352
C	0.550609	1.406038	1.045514
C	-2.024338	0.410779	-2.239887
C	0.547588	1.526106	-2.751853
C	3.311930	1.939954	0.251476
C	3.958212	0.580230	0.053052
C	-3.368641	3.247230	0.974606
C	2.278816	-1.191395	-0.261726
C	1.224043	-1.955146	0.281366
C	0.324979	-2.558692	-0.570742
C	-0.858147	-3.332793	-0.080452
C	-3.138637	4.229659	2.098332
C	-0.501173	-4.781736	0.244871
C	1.542147	-1.793994	-2.317691
H	-2.865856	-0.495279	1.594556
H	-3.195538	-0.861024	-0.077008
H	-1.000397	0.683803	2.309766
H	-4.969391	0.495027	0.833783
H	-4.148621	1.401963	-0.428359
H	1.183603	1.658146	1.885354
H	-1.561893	-0.341256	-2.882840
H	-2.996530	0.025230	-1.946481
H	-2.200481	1.287949	-2.865537
H	0.364571	0.652337	-3.378350
H	-0.019055	2.348693	-3.195823
H	1.600772	1.774769	-2.841795
H	4.034664	2.703651	-0.038379
H	3.085738	2.105438	1.307988
H	4.895647	0.581944	0.611307
H	4.210917	0.425798	-0.992726
H	2.927750	-0.497540	1.503498
H	-4.119471	3.643124	0.278443
H	-2.443752	3.113930	0.402098
H	-1.619366	-3.312353	-0.860691
H	-1.288691	-2.852199	0.799416
H	-4.051329	4.410538	2.667318
H	-2.368300	3.877688	2.785769
H	-2.807722	5.183996	1.689183
H	0.241666	-4.845475	1.039849
H	-1.387444	-5.323752	0.574157
H	-0.103066	-5.296380	-0.629672
H	1.694944	-1.754347	-3.390558

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	1.730645
O2	C11	1.365373
O2	C17	1.419818
O3	C19	1.415760
O3	C13	1.414318
N4	C20	1.345174
N4	H43	1.009122
N4	C18	1.448226
N5	C20	1.333108
N5	C26	1.318584
N6	C26	1.318075
N6	C22	1.342757
C7	C10	1.505054
C7	C8	1.401690
C7	C12	1.389735
C8	C15	1.503008
C8	C9	1.403710
C9	C11	1.399352
C9	C16	1.501774
C10	H27	1.092822
C10	H28	1.092529
C10	C13	1.525100
C11	C14	1.388901
C12	H29	1.083084
C12	C14	1.382901
C13	H31	1.096087
C13	H30	1.094312
C14	H32	1.081467
C15	H34	1.086229
C15	H33	1.092154
C15	H35	1.091738
C16	H38	1.085873
C16	H37	1.093089
C16	H36	1.090626
C17	H40	1.093053
C17	H39	1.090685
C17	C18	1.518520
C18	H41	1.091071
C18	H42	1.086904
C19	C24	1.510241
C19	H45	1.095880
C19	H44	1.097780
C20	C21	1.410961
C21	C22	1.377923
C22	C23	1.496464
C23	C25	1.527318
C23	H46	1.090250
C23	H47	1.091103
C24	H50	1.089801
C24	H48	1.090628
C24	H49	1.090813
C25	H53	1.090034
C25	H52	1.089810
C25	H51	1.089891
C26	H54	1.084418

Solvation input


CPCM Dielectric	-0.03372327Eh
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	-1554.02420561	Eh
Nuclear Repulsion	2772.24732276	Eh
Electronic Energy	-4326.27152837	Eh
One Electron Energy	-7637.45082470	Eh
Two Electron Energy	3311.17929634	Eh
Potential Energy	-3102.43919063	Eh
Kinetic Energy	1548.41498502	Eh
Virial Ratio	2.00362256
Dispersion correction	-0.036629576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00058	20.66723	0.66665
y	13.66365	-13.17449	0.48916
z	-5.89429	6.55637	0.66208
μ [Debye]			2.69245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02420561	Eh
Final Single Point Energy	-1554.06083518
CPCM Dielectric	-0.03372327	Eh
Nuclear Repulsion	2772.24732276	Eh
Dispersion correction	-0.036629576	Eh

Report data

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