Pyrimidifen_CONF43_water

Title:	Pyrimidifen_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345582
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_CONF43_water
Cl	1.501119	-1.818142	2.205722
O	2.318563	2.136754	-0.945957
O	-4.010553	1.827021	0.465932
N	3.386512	-0.424790	0.331546
N	2.388700	-1.218887	-1.595988
N	0.416972	-2.526997	-1.533713
C	-1.274384	0.666120	0.565912
C	-1.063233	0.777687	-0.814284
C	0.159590	1.266164	-1.306665
C	-2.522308	0.091694	1.187344
C	1.154040	1.666395	-0.408983
C	-0.272073	1.102210	1.426123
C	-3.536284	1.143255	1.602312
C	0.926438	1.606153	0.960442
C	-2.103115	0.359683	-1.816594
C	0.378441	1.358616	-2.790267
C	3.545771	1.995023	-0.248044
C	4.147148	0.602395	-0.347951
C	-4.983802	2.802480	0.775095
C	2.413360	-1.138902	-0.265524
C	1.434975	-1.833042	0.476816
C	0.426275	-2.492465	-0.191966
C	-0.676010	-3.214409	0.516762
C	-5.513150	3.401498	-0.506652
C	-0.264773	-4.634622	0.899612
C	1.400997	-1.898786	-2.145114
H	-2.243482	-0.450285	2.094452
H	-2.999217	-0.644721	0.538627
H	-0.424716	1.027843	2.496388
H	-3.070811	1.844609	2.309439
H	-4.367516	0.660691	2.134312
H	1.674995	1.921164	1.674484
H	-1.765450	-0.495828	-2.406041
H	-3.048195	0.081913	-1.361078
H	-2.312854	1.162033	-2.526386
H	-0.210188	2.169855	-3.226391
H	1.417205	1.538126	-3.051659
H	0.070173	0.444187	-3.298055
H	4.235017	2.692667	-0.725531
H	3.462156	2.303606	0.797027
H	5.141512	0.647530	0.098937
H	4.279842	0.320187	-1.389010
H	3.283284	-0.283611	1.325548
H	-4.551351	3.586334	1.411283
H	-5.806857	2.351774	1.345753
H	-1.539013	-3.250759	-0.148305
H	-0.981322	-2.665693	1.408739
H	-5.981649	2.644012	-1.136375
H	-6.265948	4.155477	-0.277610
H	-4.722070	3.884543	-1.081504
H	0.011651	-5.216029	0.020164
H	0.582956	-4.637099	1.584706
H	-1.090313	-5.147930	1.391946
H	1.406509	-1.950857	-3.228168

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	1.730235
O2	C11	1.365904
O2	C17	1.418876
O3	C19	1.412202
O3	C13	1.408484
N4	H43	1.009271
N4	C20	1.346653
N4	C18	1.447547
N5	C20	1.333094
N5	C26	1.318848
N6	C22	1.342224
N6	C26	1.317864
C7	C8	1.400704
C7	C10	1.507799
C7	C12	1.390958
C8	C15	1.503565
C8	C9	1.405825
C9	C16	1.502504
C9	C11	1.398195
C10	H27	1.092854
C10	H28	1.091138
C10	C13	1.518594
C11	C14	1.389517
C12	H29	1.083650
C12	C14	1.381031
C13	H30	1.099359
C13	H31	1.098562
C14	H32	1.081400
C15	H33	1.092412
C15	H34	1.085277
C15	H35	1.091586
C16	H36	1.093068
C16	H38	1.090439
C16	H37	1.086085
C17	C18	1.520213
C17	H40	1.092881
C17	H39	1.090762
C18	H41	1.091103
C18	H42	1.086763
C19	H45	1.098274
C19	H44	1.098261
C19	C24	1.510598
C20	C21	1.410722
C21	C22	1.378254
C22	C23	1.496172
C23	H46	1.090142
C23	H47	1.090838
C23	C25	1.527316
C24	H50	1.090686
C24	H49	1.089793
C24	H48	1.090792
C25	H53	1.089676
C25	H52	1.089956
C25	H51	1.089896
C26	H54	1.084319

Solvation input


CPCM Dielectric	-0.03543354Eh
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	-1554.02609496	Eh
Nuclear Repulsion	2744.58802533	Eh
Electronic Energy	-4298.61412029	Eh
One Electron Energy	-7582.81732035	Eh
Two Electron Energy	3284.20320006	Eh
Potential Energy	-3102.43966020	Eh
Kinetic Energy	1548.41356524	Eh
Virial Ratio	2.00362470
Dispersion correction	-0.035323147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.02674	27.46993	0.44319
y	11.10351	-10.50415	0.59936
z	-5.93330	7.93837	2.00507
μ [Debye]			5.43728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02609496	Eh
Final Single Point Energy	-1554.06141811
CPCM Dielectric	-0.03543354	Eh
Nuclear Repulsion	2744.58802533	Eh
Dispersion correction	-0.035323147	Eh

Report data

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