Pyrimidifen_CONF276_water

Title:	Pyrimidifen_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345623
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_CONF276_water
Cl	0.433977	-2.170372	1.462152
O	3.243616	2.158383	0.388033
O	-4.184344	-0.004634	1.121734
N	2.994701	-0.952626	0.480843
N	2.301344	-0.738210	-1.713550
N	0.128634	-1.384477	-2.398707
C	-0.873099	1.540066	0.331889
C	-0.202599	2.025451	-0.800815
C	1.185407	2.220231	-0.782454
C	-2.336873	1.192361	0.241435
C	1.888385	1.965511	0.400168
C	-0.147785	1.346300	1.500863
C	-2.886827	0.445113	1.441304
C	1.217420	1.567881	1.546376
C	-0.981278	2.291135	-2.059498
C	1.906203	2.672846	-2.021875
C	4.082220	1.216862	1.040361
C	4.174727	-0.127895	0.337874
C	-4.775372	-0.749152	2.166925
C	2.041825	-1.096548	-0.454092
C	0.782629	-1.655844	-0.153490
C	-0.160945	-1.781404	-1.152852
C	-1.514431	-2.368661	-0.880993
C	-6.132545	-1.239908	1.722797
C	-2.491513	-2.310269	-2.039668
C	1.335595	-0.890175	-2.597073
H	-2.491077	0.569769	-0.646530
H	-2.933933	2.095734	0.077311
H	-0.636049	1.000942	2.402380
H	-2.912730	1.094005	2.327839
H	-2.242632	-0.408995	1.692205
H	1.748568	1.401417	2.474529
H	-1.133758	1.374922	-2.636652
H	-1.969209	2.696951	-1.843985
H	-0.481293	3.002535	-2.712736
H	1.612445	2.084286	-2.891448
H	1.683568	3.716517	-2.255571
H	2.984936	2.588281	-1.925516
H	5.075419	1.666905	1.039613
H	3.799532	1.076661	2.088055
H	5.023268	-0.658713	0.773766
H	4.393985	0.007340	-0.718370
H	2.721096	-1.144499	1.432605
H	-4.872155	-0.130781	3.069263
H	-4.136268	-1.601204	2.434793
H	-1.948133	-1.864956	-0.014121
H	-1.377523	-3.407396	-0.564013
H	-6.598002	-1.810437	2.526302
H	-6.797205	-0.411390	1.475305
H	-6.055728	-1.892608	0.852343
H	-3.447151	-2.730754	-1.727303
H	-2.673230	-1.286703	-2.367512
H	-2.145320	-2.881024	-2.899926
H	1.568097	-0.584788	-3.611599

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	1.731068
O2	C11	1.368940
O2	C17	1.419595
O3	C13	1.409946
O3	C19	1.412815
N4	C20	1.342680
N4	C18	1.446749
N4	H43	1.008725
N5	C20	1.334912
N5	C26	1.317717
N6	C26	1.319257
N6	C22	1.339239
C7	C8	1.402921
C7	C10	1.507221
C7	C12	1.389290
C8	C9	1.401726
C8	C15	1.503733
C9	C11	1.399162
C9	C16	1.503520
C10	C13	1.516745
C10	H28	1.095217
C10	H27	1.095391
C11	C14	1.386397
C12	C14	1.383819
C12	H29	1.081853
C13	H31	1.098835
C13	H30	1.098943
C14	H32	1.082265
C15	H33	1.093528
C15	H35	1.087564
C15	H34	1.089560
C16	H38	1.086325
C16	H37	1.092442
C16	H36	1.090346
C17	H40	1.094181
C17	H39	1.090405
C17	C18	1.520006
C18	H41	1.091692
C18	H42	1.087205
C19	H45	1.098271
C19	C24	1.509970
C19	H44	1.098164
C20	C21	1.410230
C21	C22	1.380153
C22	C23	1.500234
C23	H46	1.092375
C23	H47	1.094619
C23	C25	1.516782
C24	H50	1.090692
C24	H49	1.090627
C24	H48	1.089850
C25	H53	1.088878
C25	H52	1.090041
C25	H51	1.089781
C26	H54	1.084703

Solvation input


CPCM Dielectric	-0.03333540Eh
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	-1554.02457138	Eh
Nuclear Repulsion	2762.15952865	Eh
Electronic Energy	-4316.18410003	Eh
One Electron Energy	-7616.93867548	Eh
Two Electron Energy	3300.75457545	Eh
Potential Energy	-3102.42352976	Eh
Kinetic Energy	1548.39895838	Eh
Virial Ratio	2.00363318
Dispersion correction	-0.036212216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65035	24.36969	0.71933
y	6.71506	-7.31117	-0.59611
z	-3.73727	5.68611	1.94884
μ [Debye]			5.49333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02457138	Eh
Final Single Point Energy	-1554.0607836
CPCM Dielectric	-0.0333354	Eh
Nuclear Repulsion	2762.15952865	Eh
Dispersion correction	-0.036212216	Eh

Report data

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