Pyrimidifen_CONF47_water

Title:	Pyrimidifen_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345573
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_CONF47_water
Cl	0.821087	-1.779242	-2.294068
O	2.839793	2.151528	0.237576
O	-4.867985	1.103069	-0.215939
N	3.294206	-0.525259	-1.144013
N	2.878793	-1.193534	1.027674
N	0.893922	-2.336513	1.624105
C	-1.141662	0.968742	-0.067533
C	-0.518138	1.096901	1.180400
C	0.826581	1.490526	1.266092
C	-2.561594	0.490944	-0.228772
C	1.535590	1.774329	0.093350
C	-0.415794	1.294016	-1.207118
C	-3.564992	1.619203	-0.055999
C	0.903890	1.700873	-1.141633
C	-1.249557	0.793625	2.458064
C	1.482105	1.606413	2.613221
C	3.788287	1.886407	-0.783820
C	4.295774	0.453658	-0.778452
C	-5.869707	2.088588	-0.068119
C	2.500343	-1.142142	-0.249725
C	1.290255	-1.762510	-0.628295
C	0.488983	-2.320648	0.344378
C	-0.836413	-2.946190	0.041860
C	-7.228658	1.451894	-0.240970
C	-0.696672	-4.408986	-0.375418
C	2.062249	-1.783164	1.879187
H	-2.786757	-0.310784	0.478256
H	-2.678535	0.064370	-1.227930
H	-0.888702	1.211469	-2.178373
H	-3.366479	2.407085	-0.796172
H	-3.452854	2.082266	0.934488
H	1.425835	1.934826	-2.059601
H	-1.180301	1.625160	3.161770
H	-2.306436	0.592164	2.305464
H	-0.823655	-0.076647	2.962760
H	1.291723	0.725664	3.227573
H	2.559170	1.729316	2.547372
H	1.091745	2.463631	3.167787
H	3.413169	2.156378	-1.774153
H	4.632618	2.545606	-0.578121
H	4.706704	0.198971	0.195104
H	5.115960	0.395504	-1.495599
H	2.914038	-0.416431	-2.072423
H	-5.731070	2.887955	-0.808322
H	-5.797334	2.559097	0.921538
H	-1.351590	-2.388702	-0.741426
H	-1.451300	-2.880449	0.939732
H	-8.004979	2.208455	-0.128704
H	-7.340085	1.006098	-1.230082
H	-7.407050	0.678893	0.507483
H	-0.116327	-4.512131	-1.292205
H	-0.207632	-4.998017	0.400421
H	-1.679300	-4.844916	-0.553700
H	2.397814	-1.818153	2.909799

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	1.730664
O2	C11	1.365293
O2	C17	1.418866
O3	C19	1.412992
O3	C13	1.410591
N4	C18	1.447429
N4	C20	1.345553
N4	H43	1.009117
N5	C20	1.333272
N5	C26	1.318894
N6	C22	1.342359
N6	C26	1.317668
C7	C10	1.506816
C7	C8	1.400908
C7	C12	1.389727
C8	C15	1.503122
C8	C9	1.403764
C9	C16	1.502630
C9	C11	1.399486
C10	H28	1.092684
C10	H27	1.092408
C10	C13	1.519746
C11	C14	1.389109
C12	H29	1.083417
C12	C14	1.382529
C13	H31	1.099121
C13	H30	1.099100
C14	H32	1.081585
C15	H35	1.092467
C15	H34	1.086677
C15	H33	1.091535
C16	H36	1.090593
C16	H37	1.086053
C16	H38	1.093045
C17	C18	1.519981
C17	H39	1.092867
C17	H40	1.090757
C18	H42	1.091048
C18	H41	1.086987
C19	H45	1.098197
C19	C24	1.510631
C19	H44	1.098230
C20	C21	1.411554
C21	C22	1.378277
C22	C23	1.496494
C23	H47	1.090221
C23	H46	1.090751
C23	C25	1.527554
C24	H49	1.090639
C24	H48	1.089799
C24	H50	1.090659
C25	H52	1.089974
C25	H53	1.089668
C25	H51	1.089926
C26	H54	1.084430

Solvation input


CPCM Dielectric	-0.03359039Eh
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	-1554.02783079	Eh
Nuclear Repulsion	2710.66213182	Eh
Electronic Energy	-4264.68996261	Eh
One Electron Energy	-7514.19629417	Eh
Two Electron Energy	3249.50633156	Eh
Potential Energy	-3102.42943214	Eh
Kinetic Energy	1548.40160135	Eh
Virial Ratio	2.00363357
Dispersion correction	-0.034482096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.06838	27.54316	0.47478
y	9.73896	-8.65497	1.08399
z	10.55960	-11.90566	-1.34606
μ [Debye]			4.55565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02783079	Eh
Final Single Point Energy	-1554.06231289
CPCM Dielectric	-0.03359039	Eh
Nuclear Repulsion	2710.66213182	Eh
Dispersion correction	-0.034482096	Eh

Report data

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