pyrimorph_CONF8_water

Title:	pyrimorph_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398668
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_CONF8_water
Cl	-2.936146	-2.037537	-3.459595
O	-4.663733	3.492157	1.285639
O	-2.545125	-0.928100	1.580458
N	-3.029930	1.212242	1.034982
N	-1.310944	-3.506995	-2.058404
C	5.858712	0.711320	0.306125
C	4.354987	0.469296	0.340813
C	6.384575	1.269763	1.627119
C	6.189268	1.714188	-0.805686
C	6.572618	-0.616125	0.022937
C	-2.687393	2.451281	0.356753
C	-4.453538	1.071308	1.290447
C	3.700364	-0.020049	-0.792679
C	3.577799	0.696747	1.474525
C	-3.268947	3.632047	1.107115
C	-4.969274	2.310189	1.998360
C	1.566483	-0.031444	0.343027
C	0.111966	-0.275645	0.337967
C	2.339952	-0.272509	-0.794425
C	2.212900	0.450645	1.478409
C	-2.178457	0.188036	1.217493
C	-0.731236	0.489309	1.041051
C	-0.380371	-1.395558	-0.495893
C	-1.330239	-1.183665	-1.485239
C	0.108179	-2.688003	-0.319303
C	-1.745342	-2.281757	-2.221439
C	-0.393313	-3.700532	-1.111889
H	6.215979	0.586065	2.460904
H	5.927630	2.228661	1.878661
H	7.461090	1.431437	1.553156
H	5.883465	1.355832	-1.789418
H	7.265810	1.892814	-0.843350
H	5.699093	2.673889	-0.631601
H	6.360640	-1.352734	0.800028
H	7.653890	-0.466684	-0.007300
H	6.273315	-1.045107	-0.934353
H	-1.608978	2.567757	0.276552
H	-3.085709	2.424283	-0.662809
H	-4.986521	0.924233	0.345577
H	-4.638554	0.199976	1.913925
H	4.259677	-0.213690	-1.699682
H	4.029846	1.060737	2.386673
H	-3.101113	4.545803	0.536350
H	-2.764534	3.741150	2.076264
H	-4.551067	2.355092	3.012450
H	-6.054685	2.252342	2.086711
H	1.877135	-0.646738	-1.699168
H	1.652679	0.618033	2.389803
H	-0.345662	1.345493	1.583765
H	-1.723877	-0.195529	-1.682353
H	0.855325	-2.906257	0.431158
H	-0.042124	-4.716901	-0.987810

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	1.735133
O2	C16	1.413639
O2	C15	1.413106
O3	C21	1.229613
N4	C12	1.453198
N4	C11	1.453459
N4	C21	1.344364
N5	C27	1.332439
N5	C26	1.310149
C6	C7	1.523472
C6	C9	1.533341
C6	C8	1.527552
C6	C10	1.533613
C7	C14	1.393219
C7	C13	1.397424
C8	H30	1.091097
C8	H29	1.091585
C8	H28	1.091359
C9	H31	1.090717
C9	H32	1.091910
C9	H33	1.091606
C10	H34	1.091512
C10	H35	1.091969
C10	H36	1.090877
C11	H37	1.087648
C11	C15	1.515076
C11	H38	1.094939
C12	C16	1.517218
C12	H40	1.087279
C12	H39	1.094752
C13	H41	1.083043
C13	C19	1.383640
C14	H42	1.081133
C14	C20	1.386914
C15	H43	1.090363
C15	H44	1.097992
C16	H45	1.097858
C16	H46	1.090536
C17	C20	1.392608
C17	C18	1.474883
C17	C19	1.396483
C18	C22	1.338085
C18	C23	1.480515
C19	H47	1.082962
C20	H48	1.082823
C21	C22	1.488740
C22	H49	1.084554
C23	C25	1.392939
C23	C24	1.387787
C24	H50	1.081766
C24	C26	1.385679
C25	H51	1.081228
C25	C27	1.380182
C27	H52	1.082467

Solvation input


CPCM Dielectric	-0.04681855Eh
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	-1573.66830152	Eh
Nuclear Repulsion	2537.32674249	Eh
Electronic Energy	-4110.99504400	Eh
One Electron Energy	-7191.23920135	Eh
Two Electron Energy	3080.24415734	Eh
Potential Energy	-3141.68935526	Eh
Kinetic Energy	1568.02105375	Eh
Virial Ratio	2.00360151
Dispersion correction	-0.026593911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.43027	-37.19528	2.23499
y	22.52451	-19.97795	2.54656
z	17.78819	-16.97711	0.81108
μ [Debye]			8.85553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66830152	Eh
Final Single Point Energy	-1573.69489543
CPCM Dielectric	-0.04681855	Eh
Nuclear Repulsion	2537.32674249	Eh
Dispersion correction	-0.026593911	Eh

Report data

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