Pyrimidifen_CONF189_water

Title:	Pyrimidifen_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345651
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_CONF189_water
Cl	0.539388	-1.945126	1.713731
O	3.128981	1.884819	-0.348768
O	-4.240959	0.409131	1.399269
N	3.129399	-0.930090	0.590871
N	2.495821	-1.132686	-1.620263
N	0.329738	-1.857528	-2.237474
C	-0.902188	1.896988	0.698295
C	-0.499116	1.974296	-0.641735
C	0.863990	1.956108	-0.977159
C	-2.346367	1.852950	1.123392
C	1.822427	1.860073	0.039285
C	0.077928	1.802967	1.678302
C	-2.894329	0.442445	0.985212
C	1.425088	1.785913	1.368753
C	-1.501120	2.068956	-1.757253
C	1.272664	2.060791	-2.419727
C	4.145117	1.338299	0.475152
C	4.314933	-0.160779	0.286137
C	-4.796562	-0.888041	1.319360
C	2.195667	-1.243879	-0.325073
C	0.919567	-1.723555	0.039042
C	-0.000824	-2.015262	-0.948153
C	-1.373079	-2.533291	-0.635610
C	-6.239709	-0.843469	1.762076
C	-2.394296	-2.320415	-1.740163
C	1.552900	-1.436350	-2.488893
H	-2.959746	2.548475	0.546456
H	-2.420501	2.163690	2.168081
H	-0.218214	1.741294	2.718793
H	-2.286394	-0.241633	1.594573
H	-2.804354	0.104353	-0.056793
H	2.141034	1.716652	2.175581
H	-1.490633	1.171486	-2.380603
H	-2.519360	2.198238	-1.399654
H	-1.281944	2.909824	-2.417665
H	0.721077	1.356042	-3.043320
H	1.062403	3.057483	-2.816093
H	2.330371	1.869774	-2.573158
H	5.072736	1.825667	0.171759
H	3.995900	1.580652	1.528971
H	5.121181	-0.485293	0.945610
H	4.628305	-0.381315	-0.730627
H	2.826443	-0.900441	1.552739
H	-4.228622	-1.584290	1.951335
H	-4.728767	-1.269266	0.291167
H	-1.733751	-2.075735	0.285719
H	-1.284817	-3.601656	-0.411273
H	-6.834029	-0.189297	1.123109
H	-6.671490	-1.842646	1.708052
H	-6.332867	-0.496807	2.791917
H	-3.372182	-2.664985	-1.403998
H	-2.488861	-1.265264	-1.999893
H	-2.144190	-2.866891	-2.647391
H	1.821023	-1.332483	-3.534536

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	1.731535
O2	C17	1.417766
O2	C11	1.363188
O3	C13	1.409243
O3	C19	1.413413
N4	C20	1.345092
N4	C18	1.445750
N4	H43	1.008886
N5	C20	1.334156
N5	C26	1.317509
N6	C26	1.317850
N6	C22	1.340336
C7	C10	1.506088
C7	C8	1.401472
C7	C12	1.389202
C8	C15	1.502449
C8	C9	1.403887
C9	C11	1.400351
C9	C16	1.502989
C10	H27	1.092174
C10	H28	1.092442
C10	C13	1.519500
C11	C14	1.389555
C12	H29	1.083571
C12	C14	1.382372
C13	H30	1.099486
C13	H31	1.099171
C14	H32	1.080901
C15	H33	1.092761
C15	H34	1.086924
C15	H35	1.091440
C16	H38	1.085713
C16	H37	1.093028
C16	H36	1.090774
C17	H39	1.090895
C17	H40	1.091575
C17	C18	1.520460
C18	H41	1.090986
C18	H42	1.086576
C19	H45	1.098685
C19	H44	1.098504
C19	C24	1.510185
C20	C21	1.411063
C21	C22	1.380857
C22	C23	1.499707
C23	H46	1.090087
C23	H47	1.095226
C23	C25	1.519289
C24	H50	1.090608
C24	H49	1.089820
C24	H48	1.090613
C25	H53	1.088233
C25	H52	1.090755
C25	H51	1.089952
C26	H54	1.084457

Solvation input


CPCM Dielectric	-0.03454011Eh
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	-1554.02835904	Eh
Nuclear Repulsion	2749.09327564	Eh
Electronic Energy	-4303.12163468	Eh
One Electron Energy	-7590.65526851	Eh
Two Electron Energy	3287.53363383	Eh
Potential Energy	-3102.43488273	Eh
Kinetic Energy	1548.40652369	Eh
Virial Ratio	2.00363072
Dispersion correction	-0.035670300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57984	26.48053	0.90069
y	6.37515	-6.89726	-0.52211
z	-6.05617	7.31514	1.25897
μ [Debye]			4.15243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02835904	Eh
Final Single Point Energy	-1554.06402934
CPCM Dielectric	-0.03454011	Eh
Nuclear Repulsion	2749.09327564	Eh
Dispersion correction	-0.035670300	Eh

Report data

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