Pyrimidifen_CONF443_water

Title:	Pyrimidifen_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345580
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_CONF443_water
Cl	0.382107	-1.696834	1.507064
O	3.155639	2.258524	0.032908
O	-4.299739	0.190647	-0.135634
N	2.916935	-0.670202	0.269480
N	2.327874	-1.183964	-1.896542
N	0.249551	-2.193163	-2.418675
C	-0.998691	1.998460	-0.076239
C	-0.315875	1.938605	1.145733
C	1.086792	2.005389	1.178282
C	-2.494640	1.870561	-0.174017
C	1.791251	2.144027	-0.018219
C	-0.261479	2.131278	-1.249179
C	-2.905124	0.400050	-0.105817
C	1.118005	2.214509	-1.231156
C	-1.043925	1.772127	2.448774
C	1.805830	1.898193	2.491368
C	3.917963	1.372820	-0.775935
C	4.128659	0.022221	-0.112621
C	-4.954570	0.504464	1.079362
C	2.020099	-1.157711	-0.598165
C	0.776924	-1.682098	-0.178873
C	-0.085932	-2.203062	-1.118071
C	-1.384985	-2.851683	-0.756459
C	-6.389044	0.037126	1.004699
C	-1.184614	-4.324453	-0.401664
C	1.429284	-1.691032	-2.720169
H	-2.833709	2.289957	-1.123819
H	-2.986954	2.446274	0.612452
H	-0.780819	2.183392	-2.198838
H	-2.467133	-0.070616	0.785597
H	-2.492762	-0.118753	-0.974988
H	1.660891	2.341801	-2.159190
H	-0.829008	0.799275	2.896762
H	-0.736318	2.524801	3.176712
H	-2.123521	1.846398	2.346676
H	1.532083	0.979398	3.014750
H	2.886333	1.900125	2.377685
H	1.548062	2.723652	3.158352
H	3.472438	1.255275	-1.764700
H	4.894317	1.839026	-0.915227
H	4.710651	0.147491	0.799126
H	4.726217	-0.595979	-0.784542
H	2.623809	-0.557517	1.226502
H	-4.929112	1.582824	1.276057
H	-4.443572	0.016783	1.920129
H	-2.058193	-2.768936	-1.609679
H	-1.859507	-2.336393	0.078303
H	-6.928123	0.523820	0.191050
H	-6.452316	-1.042384	0.863704
H	-6.902439	0.282255	1.934405
H	-0.540132	-4.443821	0.469312
H	-2.142900	-4.789344	-0.171531
H	-0.737735	-4.875608	-1.229008
H	1.698838	-1.690776	-3.770458

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	1.731612
O2	C11	1.370138
O2	C17	1.421210
O3	C13	1.410564
O3	C19	1.415450
N4	C20	1.339697
N4	C18	1.446971
N4	H43	1.007230
N5	C20	1.334615
N5	C26	1.320206
N6	C26	1.317120
N6	C22	1.343212
C7	C8	1.401084
C7	C10	1.504587
C7	C12	1.391729
C8	C9	1.404633
C8	C15	1.501895
C9	C11	1.395384
C9	C16	1.500900
C10	H28	1.091949
C10	H27	1.092238
C10	C13	1.528251
C11	C14	1.389044
C12	C14	1.382110
C12	H29	1.083643
C13	H30	1.099082
C13	H31	1.093004
C14	H32	1.082671
C15	H34	1.091345
C15	H33	1.092394
C15	H35	1.086953
C16	H36	1.092268
C16	H37	1.086469
C16	H38	1.092106
C17	H39	1.090855
C17	H40	1.090879
C17	C18	1.519374
C18	H41	1.088894
C18	H42	1.091203
C19	H44	1.096448
C19	H45	1.098108
C19	C24	1.510528
C20	C21	1.412895
C21	C22	1.377685
C22	C23	1.496333
C23	C25	1.528097
C23	H46	1.089973
C23	H47	1.089735
C24	H50	1.089961
C24	H49	1.090516
C24	H48	1.090643
C25	H53	1.089941
C25	H52	1.089677
C25	H51	1.090048
C26	H54	1.084328

Solvation input


CPCM Dielectric	-0.03271406Eh
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	-1554.02768272	Eh
Nuclear Repulsion	2731.06250749	Eh
Electronic Energy	-4285.09019021	Eh
One Electron Energy	-7554.09014184	Eh
Two Electron Energy	3268.99995164	Eh
Potential Energy	-3102.43638773	Eh
Kinetic Energy	1548.40870501	Eh
Virial Ratio	2.00362887
Dispersion correction	-0.034581349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74236	22.43691	0.69454
y	4.42924	-4.28676	0.14248
z	7.49627	-5.69898	1.79729
μ [Debye]			4.91095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02768272	Eh
Final Single Point Energy	-1554.06226407
CPCM Dielectric	-0.03271406	Eh
Nuclear Repulsion	2731.06250749	Eh
Dispersion correction	-0.034581349	Eh

Report data

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