pethoxamid_CONF168_gas

Title:	pethoxamid_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367157
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_CONF168_gas
Cl	0.456720	3.175116	1.920513
O	-1.666656	-1.973635	0.568637
O	-2.103787	2.342530	0.504143
N	-0.934922	0.758713	-0.598345
C	0.266104	0.305216	-1.215860
C	-2.144360	-0.046520	-0.737664
C	0.642200	0.823256	-2.396607
C	1.026598	-0.720423	-0.467790
C	-2.504032	-0.857119	0.490901
C	-1.051910	1.949983	0.051601
C	-0.195656	1.816252	-3.145445
C	1.952299	0.519692	-3.060800
C	1.273268	-0.560277	0.895534
C	1.510666	-1.863870	-1.098453
C	0.206310	2.795636	0.197851
C	-1.742127	-2.642172	1.800080
C	2.027354	-1.489534	1.591845
C	2.258149	-2.800160	-0.401522
C	2.528955	-2.610520	0.944770
C	-0.959688	-3.932355	1.714765
H	-2.007891	-0.714520	-1.588868
H	-2.975982	0.619261	-0.973268
H	-2.429123	-0.224174	1.384761
H	-3.558626	-1.164002	0.410295
H	-0.224291	1.557260	-4.206035
H	-1.221146	1.882658	-2.790860
H	0.245116	2.815924	-3.090004
H	1.812722	-0.121842	-3.934477
H	2.400312	1.445549	-3.429381
H	2.670034	0.037173	-2.402280
H	0.886862	0.302667	1.423760
H	1.283127	-2.031220	-2.143354
H	1.113387	2.327862	-0.170790
H	0.056014	3.737322	-0.329498
H	-2.789385	-2.857753	2.061951
H	-1.341197	-2.007995	2.604653
H	2.222826	-1.338846	2.645408
H	2.621756	-3.683407	-0.910140
H	3.115221	-3.338077	1.490726
H	0.079428	-3.739613	1.451633
H	-1.384570	-4.601312	0.966182
H	-0.978718	-4.446140	2.676116

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	1.781649
O2	C9	1.397802
O2	C16	1.403242
O3	C10	1.210509
N4	C10	1.362072
N4	C6	1.459640
N4	C5	1.424587
C5	C7	1.343122
C5	C8	1.479829
C6	H21	1.090594
C6	H22	1.091040
C6	C9	1.515192
C7	C12	1.499888
C7	C11	1.499601
C8	C13	1.394685
C8	C14	1.392670
C9	H24	1.101292
C9	H23	1.097823
C10	C15	1.523035
C11	H26	1.087092
C11	H25	1.092130
C11	H27	1.093937
C12	H28	1.092867
C12	H29	1.092602
C12	H30	1.087022
C13	C17	1.384562
C13	H31	1.083053
C14	C18	1.386031
C14	H32	1.082404
C15	H33	1.085126
C15	H34	1.089706
C16	C20	1.511311
C16	H36	1.100120
C16	H35	1.100818
C17	C19	1.388135
C17	H37	1.082086
C18	H38	1.082140
C18	C19	1.386291
C19	H39	1.082181
C20	H42	1.090199
C20	H40	1.089105
C20	H41	1.090140

Total SCF energy

	Value	Units
Total Energy	-1288.42375232	Eh
Nuclear Repulsion	1807.66381987	Eh
Electronic Energy	-3096.08757219	Eh
One Electron Energy	-5353.59238497	Eh
Two Electron Energy	2257.50481278	Eh
Potential Energy	-2572.45974673	Eh
Kinetic Energy	1284.03599441	Eh
Virial Ratio	2.00341716
Dispersion correction	-0.025114442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28518	1.97272	0.68755
y	-18.93703	18.03148	-0.90556
z	-11.51511	10.30303	-1.21208
μ [Debye]			4.22419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42375232	Eh
Final Single Point Energy	-1288.44886676
Nuclear Repulsion	1807.66381987	Eh
Dispersion correction	-0.025114442	Eh

Report data

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