Pyrimidifen_CONF251_water

Title:	Pyrimidifen_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345632
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_CONF251_water
Cl	0.052627	-1.575677	1.383787
O	3.242704	2.184163	-0.010506
O	-4.328072	0.774866	0.274691
N	2.700883	-0.744290	0.235385
N	2.178165	-1.290955	-1.938490
N	0.065523	-2.180172	-2.529957
C	-0.917111	2.245944	0.134546
C	-0.169422	2.149672	1.314687
C	1.233678	2.111018	1.263212
C	-2.422259	2.214644	0.121112
C	1.872149	2.178133	0.024392
C	-0.244832	2.311023	-1.082332
C	-2.917542	0.780839	0.228884
C	1.135247	2.285205	-1.148119
C	-0.829519	2.045730	2.659765
C	2.020695	1.965578	2.533368
C	3.879770	1.200465	-0.812671
C	3.970550	-0.149935	-0.120542
C	-4.898038	-0.514540	0.161234
C	1.813895	-1.204776	-0.657339
C	0.521488	-1.635241	-0.281715
C	-0.331054	-2.123557	-1.248306
C	-1.693746	-2.655593	-0.937172
C	-4.672513	-1.402650	1.370610
C	-1.641470	-4.132039	-0.548534
C	1.288467	-1.767128	-2.789490
H	-2.784128	2.650636	-0.812671
H	-2.843999	2.814020	0.931114
H	-0.816358	2.391047	-1.999519
H	-2.488742	0.306133	1.120125
H	-2.558410	0.209645	-0.639040
H	1.631035	2.356258	-2.108105
H	-0.670517	1.058531	3.100158
H	-0.417787	2.770466	3.364141
H	-1.903086	2.210767	2.620244
H	1.860757	2.813696	3.202583
H	1.716616	1.072821	3.084632
H	3.090007	1.891784	2.355782
H	3.392643	1.104089	-1.784649
H	4.894017	1.558956	-0.993929
H	4.539202	-0.052115	0.803236
H	4.534688	-0.823545	-0.766996
H	2.373150	-0.576484	1.173097
H	-4.523795	-1.014976	-0.742102
H	-5.969348	-0.358541	0.019307
H	-2.318868	-2.530988	-1.821545
H	-2.157420	-2.084758	-0.133624
H	-3.621972	-1.657379	1.517025
H	-5.038422	-0.931023	2.283806
H	-5.216354	-2.338629	1.236844
H	-2.646942	-4.504458	-0.353485
H	-1.210690	-4.738208	-1.345412
H	-1.048087	-4.288773	0.352310
H	1.606870	-1.822337	-3.824561

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	1.731264
O2	C11	1.371012
O2	C17	1.420205
O3	C13	1.411286
O3	C19	1.414320
N4	C18	1.446373
N4	H43	1.007408
N4	C20	1.340056
N5	C20	1.334716
N5	C26	1.320039
N6	C22	1.342799
N6	C26	1.316645
C7	C10	1.505533
C7	C8	1.400371
C7	C12	1.391757
C8	C9	1.404576
C8	C15	1.501921
C9	C11	1.395287
C9	C16	1.501281
C10	C13	1.520762
C10	H27	1.092240
C10	H28	1.092346
C11	C14	1.388982
C12	C14	1.381887
C12	H29	1.083641
C13	H31	1.099332
C13	H30	1.097053
C14	H32	1.082787
C15	H34	1.091289
C15	H33	1.092607
C15	H35	1.086897
C16	H36	1.092123
C16	H38	1.086467
C16	H37	1.092415
C17	H39	1.091477
C17	H40	1.090902
C17	C18	1.520153
C18	H41	1.089174
C18	H42	1.090828
C19	H45	1.091872
C19	C24	1.517297
C19	H44	1.098412
C20	C21	1.413050
C21	C22	1.378252
C22	C23	1.495592
C23	H47	1.089282
C23	C25	1.527634
C23	H46	1.090147
C24	H48	1.090853
C24	H49	1.090985
C24	H50	1.090740
C25	H52	1.089966
C25	H51	1.089823
C25	H53	1.090041
C26	H54	1.084343

Solvation input


CPCM Dielectric	-0.03229611Eh
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	-1554.02757400	Eh
Nuclear Repulsion	2747.95656044	Eh
Electronic Energy	-4301.98413444	Eh
One Electron Energy	-7587.50040936	Eh
Two Electron Energy	3285.51627492	Eh
Potential Energy	-3102.43619872	Eh
Kinetic Energy	1548.40862473	Eh
Virial Ratio	2.00362885
Dispersion correction	-0.035416248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.43722	18.12090	0.68369
y	-0.27532	-0.53855	-0.81387
z	6.94802	-5.80218	1.14584
μ [Debye]			3.97266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.027574	Eh
Final Single Point Energy	-1554.06299025
CPCM Dielectric	-0.03229611	Eh
Nuclear Repulsion	2747.95656044	Eh
Dispersion correction	-0.035416248	Eh

Report data

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