pyrimorph_CONF10_water

Title:	pyrimorph_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398676
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H25ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
pyrimorph_CONF10_water
Cl	-0.100366	-3.888159	-3.289101
O	-4.783554	3.591726	2.230395
O	-2.891570	0.774610	-1.245986
N	-3.332312	1.658093	0.787766
N	-1.702738	-3.700561	-1.247446
C	5.543892	0.502855	0.644977
C	4.031623	0.438605	0.474419
C	6.193206	-0.547986	-0.264259
C	5.905855	0.206662	2.104884
C	6.110300	1.873442	0.279998
C	-2.949061	2.016237	2.142381
C	-4.749407	1.854588	0.532644
C	3.276989	1.506871	-0.004864
C	3.344441	-0.737511	0.786972
C	-3.395540	3.433107	2.445486
C	-5.139800	3.274468	0.899543
C	1.225463	0.232548	0.143960
C	-0.235481	0.119260	-0.030219
C	1.902882	1.407785	-0.169412
C	1.975564	-0.844477	0.621974
C	-2.502080	1.163481	-0.145214
C	-1.050047	1.159624	0.185352
C	-0.755327	-1.204096	-0.443466
C	-0.221244	-1.846557	-1.553433
C	-1.760916	-1.852992	0.267057
C	-0.745848	-3.080319	-1.895769
C	-2.198354	-3.086629	-0.175539
H	5.955188	-0.364139	-1.313516
H	5.865639	-1.559440	-0.020132
H	7.279842	-0.520492	-0.159448
H	5.456324	0.936128	2.781098
H	6.988393	0.251089	2.240288
H	5.578426	-0.785538	2.417942
H	7.191622	1.872637	0.426053
H	5.698405	2.668445	0.904262
H	5.924247	2.133297	-0.763639
H	-3.421848	1.318654	2.840629
H	-1.874581	1.929287	2.284076
H	-4.975056	1.675012	-0.515372
H	-5.326885	1.138646	1.125562
H	3.754070	2.438679	-0.275368
H	3.884861	-1.596668	1.164902
H	-2.824755	4.139929	1.828521
H	-3.198105	3.665122	3.492567
H	-6.221091	3.388880	0.815186
H	-4.671108	3.976922	0.198010
H	1.360659	2.253846	-0.572958
H	1.487497	-1.775762	0.881291
H	-0.629225	2.090276	0.549411
H	0.569624	-1.395943	-2.136859
H	-2.189975	-1.414768	1.157800
H	-2.979265	-3.612649	0.358541

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	C26	1.735116
O2	C15	1.413509
O2	C16	1.413765
O3	C21	1.230700
N4	C12	1.453223
N4	C11	1.452629
N4	C21	1.343271
N5	C26	1.311740
N5	C27	1.330989
C6	C7	1.523212
C6	C10	1.527264
C6	C9	1.532996
C6	C8	1.533814
C7	C13	1.392974
C7	C14	1.397554
C8	H28	1.091509
C8	H30	1.092025
C8	H29	1.090842
C9	H33	1.090723
C9	H32	1.091878
C9	H31	1.091542
C10	H34	1.091142
C10	H36	1.091475
C10	H35	1.091509
C11	H38	1.087265
C11	C15	1.516159
C11	H37	1.094395
C12	C16	1.517590
C12	H39	1.086969
C12	H40	1.094352
C13	H41	1.081224
C13	C19	1.387467
C14	C20	1.382928
C14	H42	1.083068
C15	H43	1.098198
C15	H44	1.090500
C16	H45	1.090595
C16	H46	1.097844
C17	C19	1.392221
C17	C20	1.396829
C17	C18	1.475646
C18	C22	1.338785
C18	C23	1.480636
C19	H47	1.082901
C20	H48	1.082934
C21	C22	1.489191
C22	H49	1.084317
C23	C24	1.389254
C23	C25	1.391804
C24	H50	1.081162
C24	C26	1.383681
C25	H51	1.081460
C25	C27	1.381703
C27	H52	1.082479

Solvation input


CPCM Dielectric	-0.04777539Eh
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	-1573.66788508	Eh
Nuclear Repulsion	2529.70381538	Eh
Electronic Energy	-4103.37170046	Eh
One Electron Energy	-7176.07294235	Eh
Two Electron Energy	3072.70124188	Eh
Potential Energy	-3141.68745892	Eh
Kinetic Energy	1568.01957384	Eh
Virial Ratio	2.00360219
Dispersion correction	-0.026442480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.02563	-25.74151	1.28412
y	26.80460	-24.67924	2.12536
z	23.21554	-20.40489	2.81065
μ [Debye]			9.53290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66788508	Eh
Final Single Point Energy	-1573.69432756
CPCM Dielectric	-0.04777539	Eh
Nuclear Repulsion	2529.70381538	Eh
Dispersion correction	-0.026442480	Eh

Report data

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