pethoxamid_CONF284_gas

Title:	pethoxamid_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF284_gas
Cl	0.895409	3.405548	1.444225
O	-3.073087	-2.232310	0.010670
O	-1.853072	1.926711	0.979249
N	-0.480182	0.421085	0.004190
C	0.564871	0.091182	-0.898950
C	-1.256194	-0.691195	0.539197
C	0.513418	0.444499	-2.193380
C	1.670397	-0.681523	-0.285910
C	-2.375645	-1.098561	-0.417680
C	-0.851286	1.690093	0.343756
C	-0.661636	1.145169	-2.807701
C	1.656010	0.238836	-3.141993
C	2.090891	-1.895466	-0.824452
C	2.278821	-0.218912	0.880305
C	0.085039	2.827260	-0.040426
C	-4.005778	-1.996403	1.038795
C	3.114552	-2.617624	-0.230161
C	3.306215	-0.936564	1.470133
C	3.728123	-2.137407	0.916656
C	-4.811870	-3.256115	1.262130
H	-1.653505	-0.402800	1.511006
H	-0.582197	-1.535663	0.694383
H	-3.052512	-0.244836	-0.566459
H	-1.940753	-1.348062	-1.389591
H	-1.568239	1.092554	-2.209462
H	-0.439778	2.201180	-2.988913
H	-0.883608	0.711749	-3.785153
H	1.404394	-0.507818	-3.899255
H	1.859581	1.166418	-3.682968
H	2.575483	-0.072029	-2.653338
H	1.598708	-2.284523	-1.707164
H	1.954400	0.713888	1.324992
H	0.863022	2.563645	-0.748475
H	-0.505132	3.651651	-0.434609
H	-4.672035	-1.165012	0.767623
H	-3.510353	-1.705385	1.974508
H	3.424401	-3.561829	-0.658371
H	3.777518	-0.557659	2.367312
H	4.526150	-2.700307	1.382367
H	-5.351902	-3.543258	0.360165
H	-5.540674	-3.097736	2.056806
H	-4.171034	-4.087709	1.554438

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	C15	1.787542
O2	C9	1.398319
O2	C16	1.408050
O3	C10	1.209717
N4	C6	1.457942
N4	C10	1.365066
N4	C5	1.420082
C5	C7	1.342769
C5	C8	1.481580
C6	C9	1.527983
C6	H21	1.088779
C6	H22	1.091550
C7	C12	1.499227
C7	C11	1.499694
C8	C14	1.394362
C8	C13	1.393018
C9	H23	1.099605
C9	H24	1.093615
C10	C15	1.522317
C11	H26	1.094175
C11	H27	1.092033
C11	H25	1.087468
C12	H29	1.092933
C12	H30	1.086670
C12	H28	1.092817
C13	C17	1.386570
C13	H31	1.082954
C14	H32	1.083103
C14	C18	1.385085
C15	H33	1.084474
C15	H34	1.087797
C16	H36	1.098042
C16	C20	1.512130
C16	H35	1.099383
C17	C19	1.386458
C17	H37	1.082078
C18	H38	1.081955
C18	C19	1.387936
C19	H39	1.081938
C20	H42	1.089800
C20	H41	1.089839
C20	H40	1.089783

Total SCF energy

	Value	Units
Total Energy	-1288.42481236	Eh
Nuclear Repulsion	1744.03440153	Eh
Electronic Energy	-3032.45921389	Eh
One Electron Energy	-5225.83645497	Eh
Two Electron Energy	2193.37724108	Eh
Potential Energy	-2572.44726722	Eh
Kinetic Energy	1284.02245486	Eh
Virial Ratio	2.00342857
Dispersion correction	-0.022451303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.09247	12.77538	0.68292
y	-18.22685	17.64763	-0.57922
z	-12.22311	11.03602	-1.18709
μ [Debye]			3.77956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42481236	Eh
Final Single Point Energy	-1288.44726367
Nuclear Repulsion	1744.03440153	Eh
Dispersion correction	-0.022451303	Eh

Report data

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