Pyrimidifen_CONF463_water

Title:	Pyrimidifen_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345574
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_CONF463_water
Cl	0.794941	-1.548539	-2.595606
O	3.211827	2.024794	0.568098
O	-4.372913	0.599044	-0.206847
N	3.136754	-0.658809	-0.957643
N	2.199357	-1.214412	1.083528
N	0.046689	-2.191730	1.230749
C	-0.908913	1.951243	-0.001266
C	-0.349432	1.873304	1.281789
C	1.042101	1.870593	1.450350
C	-2.396223	1.939032	-0.233139
C	1.870887	1.966072	0.327319
C	-0.053705	2.019972	-1.094983
C	-2.968869	0.537330	-0.098081
C	1.322333	2.034873	-0.946719
C	-1.210144	1.769646	2.509678
C	1.624464	1.766433	2.831141
C	4.146281	1.548103	-0.384925
C	4.274837	0.034046	-0.400950
C	-4.991706	-0.659413	-0.038688
C	2.107262	-1.145060	-0.246406
C	0.939515	-1.627957	-0.871686
C	-0.067214	-2.175961	-0.103978
C	-1.284392	-2.783243	-0.736097
C	-6.490175	-0.492592	-0.128343
C	-2.298871	-3.358306	0.233856
C	1.164202	-1.704803	1.735671
H	-2.606065	2.315264	-1.236926
H	-2.906268	2.609505	0.463204
H	-0.472335	2.074493	-2.092925
H	-2.677927	0.093922	0.864362
H	-2.546581	-0.103160	-0.883838
H	1.944215	2.099575	-1.829150
H	-2.260673	1.965658	2.310178
H	-1.143980	0.771368	2.950392
H	-0.892485	2.474235	3.279603
H	2.685541	1.535320	2.821429
H	1.501172	2.699279	3.387172
H	1.127356	0.988601	3.411748
H	3.941154	1.928295	-1.389060
H	5.107423	1.964234	-0.080637
H	4.471122	-0.340149	0.601179
H	5.149221	-0.209154	-1.007188
H	2.973991	-0.508487	-1.941537
H	-4.717787	-1.089995	0.933850
H	-4.642874	-1.364095	-0.806089
H	-0.951652	-3.564690	-1.426052
H	-1.762323	-2.033212	-1.371606
H	-6.976759	-1.458716	0.003454
H	-6.864852	0.176944	0.646785
H	-6.791145	-0.097555	-1.099314
H	-2.676369	-2.608568	0.927611
H	-3.148914	-3.752065	-0.322728
H	-1.882863	-4.177046	0.819743
H	1.252311	-1.727077	2.816375

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	1.731794
O2	C11	1.363651
O2	C17	1.417283
O3	C13	1.409602
O3	C19	1.412408
N4	C20	1.342443
N4	C18	1.444018
N4	H43	1.008532
N5	C20	1.334922
N5	C26	1.318074
N6	C22	1.339671
N6	C26	1.319424
C7	C8	1.401900
C7	C10	1.505326
C7	C12	1.390080
C8	C9	1.401708
C8	C15	1.503091
C9	C11	1.399000
C9	C16	1.502192
C10	H28	1.092965
C10	H27	1.092324
C10	C13	1.520175
C11	C14	1.388819
C12	C14	1.384083
C12	H29	1.083564
C13	H30	1.098888
C13	H31	1.098166
C14	H32	1.081484
C15	H35	1.090934
C15	H34	1.093236
C15	H33	1.087121
C16	H38	1.090524
C16	H36	1.085998
C16	H37	1.092965
C17	H39	1.093119
C17	H40	1.090665
C17	C18	1.519589
C18	H42	1.091429
C18	H41	1.087572
C19	C24	1.510390
C19	H44	1.098300
C19	H45	1.098711
C20	C21	1.409893
C21	C22	1.379561
C22	C23	1.499963
C23	H47	1.093086
C23	H46	1.094264
C23	C25	1.516797
C24	H50	1.090606
C24	H48	1.089739
C24	H49	1.090635
C25	H51	1.088994
C25	H53	1.089340
C25	H52	1.089681
C26	H54	1.084519

Solvation input


CPCM Dielectric	-0.03492963Eh
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	-1554.02820118	Eh
Nuclear Repulsion	2732.84689163	Eh
Electronic Energy	-4286.87509282	Eh
One Electron Energy	-7558.41637746	Eh
Two Electron Energy	3271.54128464	Eh
Potential Energy	-3102.43945364	Eh
Kinetic Energy	1548.41125246	Eh
Virial Ratio	2.00362756
Dispersion correction	-0.034932119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.53679	26.65089	1.11410
y	3.03200	-3.47125	-0.43924
z	13.27372	-14.51173	-1.23801
μ [Debye]			4.37811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02820118	Eh
Final Single Point Energy	-1554.0631333
CPCM Dielectric	-0.03492963	Eh
Nuclear Repulsion	2732.84689163	Eh
Dispersion correction	-0.034932119	Eh

Report data

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