Pyrimidifen_CONF91_water

Title:	Pyrimidifen_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345551
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_CONF91_water
Cl	-0.075482	-0.973700	-2.355116
O	3.200852	1.628017	0.454386
O	-4.488142	1.098891	-0.181639
N	2.780288	-0.512297	-1.537585
N	2.588580	-1.577061	0.501440
N	0.538208	-2.491288	1.250599
C	-0.937845	2.086414	0.344131
C	-0.286479	1.635158	1.500330
C	1.108866	1.479244	1.516587
C	-2.432582	2.239518	0.242234
C	1.849144	1.774440	0.364757
C	-0.170123	2.366074	-0.779114
C	-3.095492	0.905887	-0.060626
C	1.203975	2.218711	-0.783534
C	-1.052118	1.288282	2.746255
C	1.787561	1.014160	2.774740
C	3.997784	1.497863	-0.710868
C	4.067395	0.066568	-1.221816
C	-5.189554	-0.035263	-0.652272
C	2.024884	-1.160041	-0.633074
C	0.662053	-1.449991	-0.862449
C	-0.055119	-2.121441	0.104590
C	-1.486557	-2.517169	-0.073682
C	-5.290076	-1.165800	0.353984
C	-1.606532	-3.851722	-0.807574
C	1.817681	-2.199829	1.370703
H	-2.663785	2.940740	-0.562907
H	-2.856277	2.663308	1.155555
H	-0.659374	2.710450	-1.682586
H	-2.857485	0.184219	0.731680
H	-2.683218	0.498861	-0.995209
H	1.745891	2.451386	-1.689172
H	-0.647113	1.799927	3.621066
H	-2.105441	1.548292	2.680475
H	-0.997570	0.217607	2.957602
H	2.835331	0.771764	2.625232
H	1.741112	1.779997	3.553252
H	1.304668	0.126155	3.184730
H	3.681020	2.179745	-1.502104
H	5.004319	1.803041	-0.421378
H	4.571296	-0.568574	-0.498160
H	4.678869	0.068248	-2.124956
H	2.293926	-0.094225	-2.316305
H	-4.732787	-0.404261	-1.580404
H	-6.191690	0.315249	-0.907255
H	-2.037319	-1.749960	-0.617363
H	-1.941550	-2.600481	0.913518
H	-5.926353	-1.953936	-0.050781
H	-4.321641	-1.614828	0.578649
H	-5.736633	-0.826865	1.289815
H	-1.087550	-4.646743	-0.272186
H	-2.653872	-4.139430	-0.897337
H	-1.190226	-3.796387	-1.813541
H	2.299076	-2.512891	2.290559

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	1.731723
O2	C11	1.362567
O2	C17	1.417694
O3	C13	1.411159
O3	C19	1.414136
N4	C20	1.344748
N4	C18	1.446181
N4	H43	1.008830
N5	C20	1.333709
N5	C26	1.318235
N6	C26	1.317735
N6	C22	1.342446
C7	C8	1.401680
C7	C10	1.506009
C7	C12	1.388987
C8	C9	1.404123
C8	C15	1.502949
C9	C11	1.400666
C9	C16	1.503289
C10	H28	1.092369
C10	H27	1.092437
C10	C13	1.519785
C11	C14	1.390033
C12	C14	1.381984
C12	H29	1.083616
C13	H30	1.097816
C13	H31	1.099584
C14	H32	1.080736
C15	H35	1.092698
C15	H34	1.086932
C15	H33	1.091377
C16	H38	1.090793
C16	H36	1.085786
C16	H37	1.093044
C17	H39	1.091493
C17	H40	1.090894
C17	C18	1.521354
C18	H42	1.090672
C18	H41	1.086738
C19	H44	1.098283
C19	C24	1.516829
C19	H45	1.091857
C20	C21	1.412088
C21	C22	1.378530
C22	C23	1.495793
C23	H47	1.090194
C23	H46	1.089742
C23	C25	1.527751
C24	H49	1.090856
C24	H50	1.090903
C24	H48	1.090799
C25	H51	1.089973
C25	H53	1.090111
C25	H52	1.089841
C26	H54	1.084382

Solvation input


CPCM Dielectric	-0.03502912Eh
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	-1554.02729426	Eh
Nuclear Repulsion	2759.32910596	Eh
Electronic Energy	-4313.35640022	Eh
One Electron Energy	-7611.07277730	Eh
Two Electron Energy	3297.71637709	Eh
Potential Energy	-3102.43229664	Eh
Kinetic Energy	1548.40500238	Eh
Virial Ratio	2.00363102
Dispersion correction	-0.035783371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.78791	20.41198	0.62408
y	-0.75478	0.77663	0.02184
z	11.10800	-12.73389	-1.62589
μ [Debye]			4.42702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02729426	Eh
Final Single Point Energy	-1554.06307763
CPCM Dielectric	-0.03502912	Eh
Nuclear Repulsion	2759.32910596	Eh
Dispersion correction	-0.035783371	Eh

Report data

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