pethoxamid_CONF358_gas

Title:	pethoxamid_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265131
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF358_gas
Cl	-0.586160	4.021544	0.143005
O	-2.233770	-1.578818	-0.044930
O	-1.052906	1.871287	2.333513
N	-0.194810	0.351334	0.901490
C	0.493014	0.007981	-0.295241
C	-0.798483	-0.738565	1.657159
C	0.027640	0.365891	-1.500859
C	1.723996	-0.783636	-0.068179
C	-2.225119	-1.042690	1.248614
C	-0.350426	1.618346	1.380776
C	-1.278681	1.065609	-1.707361
C	0.784730	0.127442	-2.773550
C	2.656805	-0.373754	0.884165
C	1.957118	-1.975242	-0.752146
C	0.477315	2.720766	0.734805
C	-3.523530	-1.774759	-0.559761
C	3.808061	-1.108466	1.114235
C	3.107499	-2.714176	-0.521699
C	4.040386	-2.279751	0.407430
C	-3.419543	-2.365229	-1.948154
H	-0.784647	-0.486921	2.716925
H	-0.180122	-1.627810	1.521903
H	-2.650403	-1.754681	1.973310
H	-2.830711	-0.128004	1.311914
H	-1.851752	0.539126	-2.474468
H	-1.896025	1.128540	-0.816561
H	-1.122943	2.081116	-2.076715
H	1.822405	-0.157421	-2.619285
H	0.304507	-0.654507	-3.367642
H	0.771432	1.030863	-3.387591
H	2.483272	0.531018	1.453823
H	1.216394	-2.334432	-1.454979
H	1.108180	3.150645	1.512631
H	1.103850	2.395538	-0.089393
H	-4.074552	-0.823169	-0.595847
H	-4.104291	-2.447011	0.089749
H	4.524929	-0.767484	1.849651
H	3.268784	-3.638295	-1.061182
H	4.937475	-2.856654	0.589311
H	-4.413803	-2.519360	-2.366791
H	-2.908098	-3.327414	-1.931078
H	-2.872971	-1.701572	-2.618496

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	1.781356
O2	C16	1.402471
O2	C9	1.400273
O3	C10	1.210440
N4	C6	1.457167
N4	C5	1.422378
N4	C10	1.363543
C5	C8	1.481057
C5	C7	1.340965
C6	C9	1.514824
C6	H22	1.091522
C6	H21	1.089321
C7	C12	1.499929
C7	C11	1.496236
C8	C13	1.394667
C8	C14	1.393586
C9	H23	1.101355
C9	H24	1.098817
C10	C15	1.522420
C11	H25	1.092725
C11	H27	1.091756
C11	H26	1.085633
C12	H29	1.093162
C12	H30	1.092425
C12	H28	1.087067
C13	C17	1.384964
C13	H31	1.083160
C14	C18	1.386545
C14	H32	1.082434
C15	H33	1.089862
C15	H34	1.085183
C16	C20	1.512317
C16	H36	1.100486
C16	H35	1.100205
C17	C19	1.387608
C17	H37	1.082130
C18	C19	1.386465
C18	H38	1.082151
C19	H39	1.081973
C20	H42	1.090202
C20	H41	1.089802
C20	H40	1.089755

Total SCF energy

	Value	Units
Total Energy	-1288.42668264	Eh
Nuclear Repulsion	1784.31264550	Eh
Electronic Energy	-3072.73932814	Eh
One Electron Energy	-5306.73840110	Eh
Two Electron Energy	2233.99907295	Eh
Potential Energy	-2572.45940219	Eh
Kinetic Energy	1284.03271955	Eh
Virial Ratio	2.00342200
Dispersion correction	-0.024205994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27055	7.79842	0.52787
y	-20.60882	19.30338	-1.30544
z	-11.91217	11.05396	-0.85821
μ [Debye]			4.19153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42668264	Eh
Nuclear Repulsion	1784.3126455	Eh
Dispersion correction	-0.024205994	Eh

Report data

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