pyrimorph_CONF3_gas

Title:	pyrimorph_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398692
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_CONF3_gas
Cl	-1.131172	-4.106782	0.555300
O	-4.934027	0.306200	1.542509
O	-2.299769	3.060237	-1.473079
N	-2.957376	1.913102	0.362969
N	-2.269346	-2.661460	-1.280122
C	5.762928	0.277424	0.231865
C	4.250714	0.423812	0.113501
C	6.416756	0.835456	-1.039559
C	6.128286	-1.204542	0.387294
C	6.325734	1.034809	1.434552
C	-2.699558	1.229263	1.613641
C	-4.364138	2.194563	0.141544
C	3.497031	1.222106	0.967509
C	3.561347	-0.253420	-0.894897
C	-3.577351	-0.010351	1.713959
C	-5.164020	0.912034	0.296304
C	1.447999	0.682390	-0.197561
C	-0.006913	0.847172	-0.392038
C	2.123866	1.348837	0.817696
C	2.193186	-0.137509	-1.045200
C	-2.026394	2.375255	-0.505391
C	-0.589266	2.044559	-0.257119
C	-0.784304	-0.365827	-0.727920
C	-0.582172	-1.541210	-0.013662
C	-1.734057	-0.380069	-1.748096
C	-1.360542	-2.643547	-0.337491
C	-2.443958	-1.545141	-1.976495
H	6.178656	1.891509	-1.173334
H	6.085993	0.307445	-1.934581
H	7.503043	0.740440	-0.984964
H	5.668281	-1.633308	1.278652
H	7.209801	-1.321280	0.478770
H	5.810025	-1.801347	-0.467745
H	6.141977	2.108408	1.368086
H	7.406521	0.896260	1.484839
H	5.908401	0.674972	2.376689
H	-1.650861	0.952036	1.691068
H	-2.924296	1.904101	2.448562
H	-4.707739	2.940610	0.867347
H	-4.496204	2.613300	-0.853453
H	3.972110	1.758013	1.777212
H	4.100526	-0.888444	-1.586827
H	-3.471191	-0.462726	2.701225
H	-3.251356	-0.749060	0.968489
H	-4.907804	0.225293	-0.524041
H	-6.231876	1.127045	0.233072
H	1.570545	1.964685	1.516232
H	1.699932	-0.676929	-1.844122
H	0.037929	2.912616	-0.085511
H	0.156647	-1.598073	0.773858
H	-1.905957	0.491810	-2.363848
H	-3.187133	-1.588984	-2.763981

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	1.729376
O2	C15	1.403627
O2	C16	1.404620
O3	C21	1.216698
N4	C11	1.448546
N4	C12	1.451630
N4	C21	1.354386
N5	C26	1.309503
N5	C27	1.327250
C6	C7	1.523887
C6	C9	1.534232
C6	C8	1.534734
C6	C10	1.528672
C7	C14	1.396688
C7	C13	1.390914
C8	H28	1.090796
C8	H30	1.091800
C8	H29	1.090534
C9	H32	1.091637
C9	H31	1.090855
C9	H33	1.090210
C10	H36	1.091454
C10	H34	1.091237
C10	H35	1.090791
C11	H38	1.096817
C11	H37	1.087481
C11	C15	1.522244
C12	C16	1.519422
C12	H40	1.087567
C12	H39	1.096101
C13	H41	1.080979
C13	C19	1.387115
C14	H42	1.082930
C14	C20	1.381264
C15	H44	1.098949
C15	H43	1.091150
C16	H46	1.091121
C16	H45	1.100103
C17	C18	1.477073
C17	C19	1.389854
C17	C20	1.395002
C18	C22	1.338310
C18	C23	1.479365
C19	H47	1.083229
C20	H48	1.082843
C21	C22	1.495438
C22	H49	1.084595
C23	C25	1.393913
C23	C24	1.390161
C24	C26	1.387758
C24	H50	1.081330
C25	H51	1.081144
C25	C27	1.383300
C27	H52	1.083681

Total SCF energy

	Value	Units
Total Energy	-1573.64490356	Eh
Nuclear Repulsion	2613.90176897	Eh
Electronic Energy	-4187.54667253	Eh
One Electron Energy	-7343.45813229	Eh
Two Electron Energy	3155.91145976	Eh
Potential Energy	-3141.71303198	Eh
Kinetic Energy	1568.06812842	Eh
Virial Ratio	2.00355646
Dispersion correction	-0.030058509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.04061	-30.88550	1.15512
y	17.61867	-17.14410	0.47457
z	4.50972	-3.80832	0.70140
μ [Debye]			3.64061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.64490356	Eh
Final Single Point Energy	-1573.67496207
Nuclear Repulsion	2613.90176897	Eh
Dispersion correction	-0.030058509	Eh

Report data

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