Pyrimidifen_CONF87_water

Title:	Pyrimidifen_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345552
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_CONF87_water
Cl	0.102725	-1.475224	1.465223
O	3.097316	1.877377	-0.312061
O	-4.350932	0.951905	1.552366
N	2.918410	-0.891865	0.623289
N	2.603032	-1.471476	-1.591893
N	0.496136	-2.178230	-2.410570
C	-0.947835	2.168945	0.650077
C	-0.532941	1.934836	-0.667095
C	0.833573	1.841343	-0.977966
C	-2.397658	2.238416	1.052542
C	1.780645	1.953534	0.045150
C	0.023051	2.300978	1.635771
C	-2.980076	0.845049	1.231492
C	1.371733	2.196895	1.351642
C	-1.522594	1.748469	-1.782302
C	1.252062	1.639070	-2.406481
C	4.046092	1.304328	0.573424
C	4.166633	-0.199308	0.391681
C	-4.924762	-0.250430	2.026758
C	2.107734	-1.313473	-0.363217
C	0.751879	-1.630506	-0.131298
C	-0.036030	-2.039025	-1.185740
C	-1.489853	-2.357091	-1.031269
C	-5.016911	-1.352938	0.988771
C	-1.722014	-3.769580	-0.499193
C	1.776419	-1.889879	-2.530580
H	-2.989372	2.790620	0.318752
H	-2.482867	2.783837	1.995145
H	-0.282188	2.493091	2.657770
H	-2.437022	0.320950	2.029978
H	-2.834496	0.262284	0.313462
H	2.086027	2.319609	2.154318
H	-2.550453	1.913902	-1.470222
H	-1.324252	2.426889	-2.614085
H	-1.469064	0.734523	-2.187465
H	2.319581	1.476099	-2.516374
H	0.740787	0.789037	-2.859732
H	0.994887	2.511241	-3.013036
H	5.008327	1.760332	0.336173
H	3.832294	1.543774	1.616723
H	4.919290	-0.559560	1.095550
H	4.521862	-0.438037	-0.606879
H	2.482853	-0.709587	1.515335
H	-5.927369	0.011584	2.370400
H	-4.369411	-0.613808	2.901822
H	-1.962579	-2.254098	-2.007946
H	-1.965586	-1.632216	-0.368742
H	-4.037717	-1.732673	0.692471
H	-5.577174	-2.192357	1.402595
H	-5.538955	-1.014501	0.092461
H	-1.296391	-3.904595	0.494760
H	-2.790424	-3.974552	-0.432676
H	-1.281009	-4.517398	-1.158414
H	2.205916	-2.008616	-3.519177

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	1.730431
O2	C11	1.366390
O2	C17	1.418677
O3	C13	1.411958
O3	C19	1.414192
N4	C20	1.344672
N4	C18	1.446146
N4	H43	1.009297
N5	C20	1.334140
N5	C26	1.318895
N6	C22	1.342679
N6	C26	1.317829
C7	C10	1.506251
C7	C8	1.400673
C7	C12	1.389836
C8	C15	1.502609
C8	C9	1.404543
C9	C11	1.398677
C9	C16	1.502233
C10	H27	1.092475
C10	H28	1.092358
C10	C13	1.520758
C11	C14	1.390451
C12	H29	1.083771
C12	C14	1.382210
C13	H30	1.098712
C13	H31	1.097081
C14	H32	1.081464
C15	H35	1.093210
C15	H33	1.086856
C15	H34	1.091538
C16	H37	1.090594
C16	H38	1.093037
C16	H36	1.085464
C17	H39	1.090928
C17	H40	1.091566
C17	C18	1.519369
C18	H41	1.091653
C18	H42	1.086417
C19	H44	1.091770
C19	H45	1.098269
C19	C24	1.517047
C20	C21	1.411609
C21	C22	1.378237
C22	C23	1.496205
C23	C25	1.527131
C23	H46	1.089943
C23	H47	1.091196
C24	H50	1.091073
C24	H49	1.090765
C24	H48	1.091244
C25	H53	1.090087
C25	H52	1.089926
C25	H51	1.089645
C26	H54	1.084385

Solvation input


CPCM Dielectric	-0.03369462Eh
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	-1554.02655482	Eh
Nuclear Repulsion	2755.56055346	Eh
Electronic Energy	-4309.58710828	Eh
One Electron Energy	-7603.06604721	Eh
Two Electron Energy	3293.47893893	Eh
Potential Energy	-3102.42567138	Eh
Kinetic Energy	1548.39911656	Eh
Virial Ratio	2.00363436
Dispersion correction	-0.035907893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03995	21.71382	0.67386
y	1.17099	-1.59195	-0.42096
z	-2.95962	4.55910	1.59948
μ [Debye]			4.53953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02655482	Eh
Final Single Point Energy	-1554.06246271
CPCM Dielectric	-0.03369462	Eh
Nuclear Repulsion	2755.56055346	Eh
Dispersion correction	-0.035907893	Eh

Report data

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