Pyrimidifen_CONF445_water

Title:	Pyrimidifen_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345578
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_CONF445_water
Cl	0.251073	-1.630897	1.374409
O	3.113431	2.280080	0.007019
O	-4.383949	0.236040	0.059536
N	2.897209	-0.662692	0.336678
N	2.536523	-1.326267	-1.837738
N	0.532470	-2.397315	-2.502509
C	-1.037092	1.966997	-0.066439
C	-0.348219	2.013457	1.152109
C	1.053719	2.084843	1.172020
C	-2.535519	1.851291	-0.142088
C	1.752599	2.130634	-0.035086
C	-0.304818	1.990597	-1.250010
C	-2.984290	0.410166	0.095110
C	1.074873	2.082414	-1.246703
C	-1.070528	1.956626	2.467648
C	1.779563	2.082400	2.485722
C	3.907521	1.360217	-0.728680
C	4.113909	0.051447	0.014145
C	-5.053840	0.709772	1.212885
C	2.095724	-1.219682	-0.582413
C	0.818706	-1.729306	-0.258962
C	0.060820	-2.319050	-1.247346
C	-1.274073	-2.942445	-0.986638
C	-6.493038	0.251830	1.172185
C	-1.127904	-4.390589	-0.522230
C	1.733919	-1.901076	-2.713849
H	-2.872196	2.165038	-1.132791
H	-3.011917	2.524702	0.573902
H	-0.828399	1.952569	-2.198074
H	-2.579121	0.037538	1.045638
H	-2.571541	-0.219902	-0.696735
H	1.612886	2.127653	-2.185194
H	-0.746298	2.755321	3.136901
H	-2.149377	2.042341	2.365350
H	-0.869821	1.015320	2.985255
H	1.556389	2.977036	3.071446
H	1.479890	1.227586	3.095557
H	2.858505	2.036222	2.366270
H	3.493071	1.182205	-1.722356
H	4.881068	1.833100	-0.864623
H	4.624504	0.239660	0.957476
H	4.775836	-0.578120	-0.581917
H	2.503650	-0.484100	1.246620
H	-5.015912	1.804057	1.270917
H	-4.563456	0.327144	2.118028
H	-1.849997	-2.911334	-1.911573
H	-1.830445	-2.373754	-0.241836
H	-7.011032	0.633284	0.291389
H	-6.567417	-0.836197	1.171507
H	-7.020402	0.621392	2.051577
H	-2.109122	-4.839919	-0.371673
H	-0.596011	-4.991675	-1.259731
H	-0.584053	-4.455665	0.420178
H	2.114490	-1.972412	-3.726727

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	1.731991
O2	C11	1.369661
O2	C17	1.420556
O3	C13	1.410897
O3	C19	1.415412
N4	C18	1.447198
N4	H43	1.007362
N4	C20	1.340651
N5	C20	1.334730
N5	C26	1.319905
N6	C22	1.343136
N6	C26	1.316965
C7	C8	1.400558
C7	C10	1.504790
C7	C12	1.391985
C8	C9	1.403895
C8	C15	1.501866
C9	C16	1.500889
C9	C11	1.395577
C10	C13	1.527907
C10	H27	1.092374
C10	H28	1.092282
C11	C14	1.389120
C12	C14	1.382747
C12	H29	1.083701
C13	H30	1.098416
C13	H31	1.092870
C14	H32	1.082714
C15	H33	1.091301
C15	H35	1.092821
C15	H34	1.087073
C16	H36	1.092361
C16	H38	1.086516
C16	H37	1.091975
C17	H39	1.091260
C17	H40	1.090822
C17	C18	1.518968
C18	H42	1.090776
C18	H41	1.089038
C19	H44	1.096479
C19	C24	1.510847
C19	H45	1.098255
C20	C21	1.412484
C21	C22	1.378076
C22	C23	1.496172
C23	H47	1.089812
C23	C25	1.527796
C23	H46	1.090028
C24	H49	1.090567
C24	H48	1.090700
C24	H50	1.089963
C25	H52	1.090010
C25	H51	1.089658
C25	H53	1.090019
C26	H54	1.084364

Solvation input


CPCM Dielectric	-0.03253307Eh
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	-1554.02774210	Eh
Nuclear Repulsion	2712.74608571	Eh
Electronic Energy	-4266.77382781	Eh
One Electron Energy	-7517.37221008	Eh
Two Electron Energy	3250.59838227	Eh
Potential Energy	-3102.43590490	Eh
Kinetic Energy	1548.40816280	Eh
Virial Ratio	2.00362926
Dispersion correction	-0.033787170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98216	22.53899	0.55682
y	5.65685	-5.33718	0.31967
z	8.38317	-6.57515	1.80802
μ [Debye]			4.87679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0277421	Eh
Final Single Point Energy	-1554.06152927
CPCM Dielectric	-0.03253307	Eh
Nuclear Repulsion	2712.74608571	Eh
Dispersion correction	-0.033787170	Eh

Report data

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