Pyrimidifen_CONF165_water

Title:	Pyrimidifen_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345662
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_CONF165_water
Cl	0.129274	-1.469667	1.635295
O	2.904005	2.267515	-0.507526
O	-3.051179	0.116028	0.113076
N	2.549363	-0.678100	0.032274
N	1.787426	-1.553644	-1.954078
N	-0.256899	-2.738676	-2.096788
C	-1.098430	2.331277	0.636197
C	-0.087884	2.250161	1.602193
C	1.261707	2.205974	1.215209
C	-2.559859	2.360331	0.991804
C	1.583391	2.238997	-0.141729
C	-0.738879	2.343584	-0.708996
C	-3.133767	0.967329	1.234465
C	0.584730	2.300333	-1.105057
C	-0.397337	2.175158	3.070063
C	2.330296	2.088570	2.262579
C	3.379094	1.228033	-1.352438
C	3.692946	-0.045890	-0.589245
C	-3.966110	0.426135	-0.920624
C	1.591445	-1.315157	-0.654859
C	0.404659	-1.779749	-0.046333
C	-0.491778	-2.512778	-0.793987
C	-1.713638	-3.143169	-0.203911
C	-3.938993	-0.674391	-1.954040
C	-1.382787	-4.477901	0.461955
C	0.856576	-2.237796	-2.591300
H	-3.118254	2.857220	0.195013
H	-2.743995	2.954107	1.889040
H	-1.513601	2.408973	-1.464224
H	-4.175528	1.057420	1.570090
H	-2.578442	0.472807	2.035197
H	0.837051	2.333887	-2.157739
H	-0.048243	1.231315	3.495470
H	0.103922	2.970041	3.626136
H	-1.458767	2.250386	3.289289
H	3.330300	2.057896	1.838973
H	2.299540	2.925213	2.963616
H	2.196548	1.182031	2.858451
H	2.679862	1.030697	-2.168262
H	4.303781	1.595997	-1.799285
H	4.409009	0.167099	0.203619
H	4.179245	-0.742931	-1.272157
H	2.348845	-0.417179	0.984260
H	-3.717195	1.382442	-1.395594
H	-4.978264	0.531220	-0.508162
H	-2.433275	-3.305560	-1.005781
H	-2.184044	-2.478501	0.519780
H	-4.628149	-0.432629	-2.763278
H	-2.945654	-0.790110	-2.389442
H	-4.244727	-1.631364	-1.529602
H	-2.289672	-4.937322	0.854285
H	-0.937529	-5.174909	-0.248114
H	-0.687677	-4.354066	1.292279
H	1.037441	-2.412463	-3.646137

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	1.732011
O2	C17	1.421305
O2	C11	1.370636
O3	C19	1.414850
O3	C13	1.410336
N4	C18	1.446982
N4	H43	1.007256
N4	C20	1.340000
N5	C26	1.319317
N5	C20	1.335386
N6	C26	1.317289
N6	C22	1.342940
C7	C10	1.504352
C7	C12	1.392470
C7	C8	1.400333
C8	C9	1.404673
C8	C15	1.502008
C9	C11	1.394938
C9	C16	1.500883
C10	H28	1.091562
C10	C13	1.526011
C10	H27	1.092511
C11	C14	1.388916
C12	H29	1.083900
C12	C14	1.382272
C13	H31	1.092753
C13	H30	1.098192
C14	H32	1.083019
C15	H35	1.086440
C15	H34	1.091933
C15	H33	1.092555
C16	H37	1.091957
C16	H36	1.086458
C16	H38	1.093053
C17	H40	1.090924
C17	C18	1.517843
C17	H39	1.092445
C18	H41	1.089378
C18	H42	1.090285
C19	H44	1.096393
C19	H45	1.098009
C19	C24	1.509914
C20	C21	1.412307
C21	C22	1.378375
C22	C23	1.496170
C23	C25	1.527858
C23	H47	1.089401
C23	H46	1.089607
C24	H49	1.090728
C24	H48	1.090069
C24	H50	1.090605
C25	H52	1.090079
C25	H53	1.089932
C25	H51	1.089693
C26	H54	1.084390

Solvation input


CPCM Dielectric	-0.03427777Eh
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	-1554.02760180	Eh
Nuclear Repulsion	2768.01608279	Eh
Electronic Energy	-4322.04368460	Eh
One Electron Energy	-7629.43585683	Eh
Two Electron Energy	3307.39217223	Eh
Potential Energy	-3102.44106684	Eh
Kinetic Energy	1548.41346503	Eh
Virial Ratio	2.00362573
Dispersion correction	-0.035025521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.82079	15.65852	-0.16227
y	4.54425	-3.90027	0.64398
z	2.34685	-1.17492	1.17192
μ [Debye]			3.42384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0276018	Eh
Final Single Point Energy	-1554.06262732
CPCM Dielectric	-0.03427777	Eh
Nuclear Repulsion	2768.01608279	Eh
Dispersion correction	-0.035025521	Eh

Report data

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