Pyrimidifen_CONF457_water

Title:	Pyrimidifen_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345576
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_CONF457_water
Cl	0.921730	-2.446891	1.639750
O	2.273741	2.030776	-0.339848
O	-3.764443	2.489492	1.210917
N	3.120132	-0.623602	0.717818
N	2.811672	-1.041436	-1.533611
N	1.101679	-2.480184	-2.314728
C	-1.644405	0.696566	0.148219
C	-1.098748	0.903646	-1.126420
C	0.229350	1.335585	-1.271576
C	-3.072000	0.277584	0.375688
C	1.008952	1.565420	-0.131077
C	-0.838796	0.932587	1.255507
C	-4.052757	1.446138	0.306556
C	0.471129	1.360504	1.133424
C	-1.901577	0.668392	-2.375175
C	0.783068	1.569352	-2.648879
C	3.292376	1.852458	0.629218
C	3.991680	0.509681	0.500702
C	-4.089117	2.197574	2.555995
C	2.444933	-1.241616	-0.266856
C	1.382595	-2.132570	0.000554
C	0.730730	-2.739899	-1.050961
C	-0.419463	-3.677561	-0.857426
C	-3.789315	3.409376	3.407052
C	-1.738371	-2.929083	-0.678769
C	2.118435	-1.656679	-2.471586
H	-3.150952	-0.216368	1.347061
H	-3.399521	-0.465162	-0.354520
H	-1.242711	0.773014	2.248605
H	-5.073077	1.070759	0.462685
H	-4.023342	1.890325	-0.691460
H	1.048280	1.530565	2.031492
H	-1.989181	1.580943	-2.969037
H	-1.424685	-0.074813	-3.017693
H	-2.910376	0.319038	-2.173770
H	0.281662	2.409553	-3.136024
H	1.846897	1.786042	-2.645827
H	0.629370	0.702478	-3.293199
H	4.025762	2.638421	0.443355
H	2.926132	1.999507	1.647185
H	4.791974	0.481276	1.241641
H	4.460370	0.417004	-0.475556
H	2.734892	-0.699834	1.647162
H	-3.518393	1.338037	2.927193
H	-5.151378	1.930424	2.637915
H	-0.244702	-4.323171	0.004176
H	-0.480284	-4.322244	-1.734108
H	-2.727982	3.660513	3.383933
H	-4.356740	4.281225	3.078986
H	-4.059843	3.207428	4.443392
H	-2.564469	-3.634780	-0.594058
H	-1.731774	-2.315634	0.221360
H	-1.942102	-2.278922	-1.530220
H	2.430580	-1.466218	-3.492393

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	1.731519
O2	C11	1.363757
O2	C17	1.417217
O3	C19	1.414166
O3	C13	1.410525
N4	C18	1.446052
N4	C20	1.344402
N4	H43	1.008911
N5	C20	1.333881
N5	C26	1.318673
N6	C26	1.317785
N6	C22	1.342446
C7	C8	1.401902
C7	C10	1.505097
C7	C12	1.389532
C8	C15	1.503086
C8	C9	1.404096
C9	C11	1.400479
C9	C16	1.502736
C10	H27	1.092606
C10	H28	1.091854
C10	C13	1.527148
C11	C14	1.389319
C12	H29	1.083907
C12	C14	1.383445
C13	H31	1.092796
C13	H30	1.098334
C14	H32	1.080995
C15	H35	1.086410
C15	H34	1.092066
C15	H33	1.092289
C16	H37	1.085678
C16	H36	1.093003
C16	H38	1.090982
C17	C18	1.519405
C17	H40	1.091794
C17	H39	1.090934
C18	H41	1.090994
C18	H42	1.086894
C19	C24	1.510842
C19	H45	1.098398
C19	H44	1.096502
C20	C21	1.412044
C21	C22	1.378209
C22	C23	1.496533
C23	H46	1.090739
C23	C25	1.526976
C23	H47	1.089902
C24	H48	1.090886
C24	H50	1.089940
C24	H49	1.090742
C25	H51	1.089781
C25	H53	1.090497
C25	H52	1.089310
C26	H54	1.084323

Solvation input


CPCM Dielectric	-0.03815440Eh
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	-1554.02783667	Eh
Nuclear Repulsion	2740.14310328	Eh
Electronic Energy	-4294.17093995	Eh
One Electron Energy	-7573.51807057	Eh
Two Electron Energy	3279.34713062	Eh
Potential Energy	-3102.43265056	Eh
Kinetic Energy	1548.40481389	Eh
Virial Ratio	2.00363149
Dispersion correction	-0.035506403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02843	25.00036	-0.02807
y	15.31806	-15.61998	-0.30192
z	-0.58834	2.42043	1.83209
μ [Debye]			4.72015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02783667	Eh
Final Single Point Energy	-1554.06334307
CPCM Dielectric	-0.0381544	Eh
Nuclear Repulsion	2740.14310328	Eh
Dispersion correction	-0.035506403	Eh

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