Pyrimidifen_CONF324_water

Title:	Pyrimidifen_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345608
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_CONF324_water
Cl	0.775699	-2.383451	1.574045
O	3.172244	2.157851	0.076026
O	-4.219418	-0.059076	0.512482
N	3.090084	-0.916528	0.372988
N	2.163205	-0.731969	-1.737043
N	0.033620	-1.639758	-2.237758
C	-0.932927	1.769338	0.639477
C	-0.406870	2.138794	-0.605454
C	0.981337	2.253261	-0.782952
C	-2.406389	1.580897	0.881898
C	1.835729	1.986333	0.290907
C	-0.051012	1.508910	1.683501
C	-2.834343	0.188963	0.422674
C	1.318112	1.615692	1.525947
C	-1.292012	2.406110	-1.790385
C	1.524047	2.665782	-2.120816
C	4.119220	1.321548	0.720137
C	4.223612	-0.061304	0.103265
C	-4.699586	-0.197493	1.836566
C	2.069829	-1.138030	-0.468637
C	0.911542	-1.833685	-0.062398
C	-0.083766	-2.093140	-0.982332
C	-1.288114	-2.912231	-0.623601
C	-6.109742	-0.737881	1.796638
C	-2.375191	-2.967744	-1.680744
C	1.141199	-0.984797	-2.529426
H	-3.003113	2.338375	0.369341
H	-2.605820	1.697999	1.949357
H	-0.446435	1.221567	2.650677
H	-2.271852	-0.557742	1.000081
H	-2.566874	0.053522	-0.628616
H	1.963276	1.413538	2.370296
H	-1.085127	3.382813	-2.231635
H	-1.128247	1.668062	-2.579311
H	-2.350373	2.381973	-1.544969
H	1.109941	2.053735	-2.923655
H	1.260821	3.700898	-2.351695
H	2.605587	2.587466	-2.178352
H	5.080218	1.821507	0.593888
H	3.940836	1.249140	1.796363
H	5.115610	-0.534348	0.518059
H	4.373810	0.011591	-0.971003
H	2.938308	-1.138727	1.344929
H	-4.686131	0.764102	2.363074
H	-4.051288	-0.878667	2.403770
H	-1.706884	-2.543029	0.314477
H	-0.942804	-3.926695	-0.398614
H	-6.148291	-1.722442	1.329034
H	-6.495022	-0.835233	2.811496
H	-6.779045	-0.071166	1.251469
H	-2.766271	-1.978755	-1.918041
H	-2.027062	-3.422002	-2.606889
H	-3.205762	-3.569200	-1.311754
H	1.230701	-0.623229	-3.547986

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	1.731659
O2	C11	1.364502
O2	C17	1.418113
O3	C13	1.409972
O3	C19	1.415245
N4	C20	1.341013
N4	C18	1.445353
N4	H43	1.008503
N5	C20	1.335087
N5	C26	1.317683
N6	C26	1.319384
N6	C22	1.339936
C7	C8	1.401102
C7	C10	1.505114
C7	C12	1.391252
C8	C9	1.404182
C8	C15	1.502996
C9	C11	1.398002
C9	C16	1.501528
C10	C13	1.526929
C10	H28	1.092224
C10	H27	1.092047
C11	C14	1.389470
C12	C14	1.382290
C12	H29	1.083677
C13	H31	1.093204
C13	H30	1.098801
C14	H32	1.081678
C15	H33	1.091536
C15	H34	1.092675
C15	H35	1.086710
C16	H38	1.085897
C16	H37	1.092730
C16	H36	1.091163
C17	H40	1.093310
C17	H39	1.090603
C17	C18	1.517797
C18	H41	1.091552
C18	H42	1.087164
C19	H45	1.098184
C19	C24	1.510680
C19	H44	1.096383
C20	C21	1.410884
C21	C22	1.379940
C22	C23	1.500017
C23	H46	1.091636
C23	H47	1.094986
C23	C25	1.517356
C24	H50	1.090727
C24	H49	1.089888
C24	H48	1.090642
C25	H52	1.088710
C25	H51	1.089657
C25	H53	1.089840
C26	H54	1.084531

Solvation input


CPCM Dielectric	-0.03535964Eh
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	-1554.02671874	Eh
Nuclear Repulsion	2735.92551503	Eh
Electronic Energy	-4289.95223376	Eh
One Electron Energy	-7564.60084955	Eh
Two Electron Energy	3274.64861578	Eh
Potential Energy	-3102.42880770	Eh
Kinetic Energy	1548.40208896	Eh
Virial Ratio	2.00363254
Dispersion correction	-0.034799468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.65619	25.81611	1.15993
y	8.41547	-8.70658	-0.29111
z	-3.56736	5.54009	1.97272
μ [Debye]			5.86368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02671874	Eh
Final Single Point Energy	-1554.06151821
CPCM Dielectric	-0.03535964	Eh
Nuclear Repulsion	2735.92551503	Eh
Dispersion correction	-0.034799468	Eh

Report data

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