pethoxamid_CONF364_gas

Title:	pethoxamid_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367140
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_CONF364_gas
Cl	0.857027	3.459615	1.214205
O	-2.928308	-1.326282	0.174034
O	-1.638874	1.639615	1.803196
N	-0.470881	0.185394	0.513447
C	0.378537	-0.102474	-0.587821
C	-0.878603	-0.954606	1.323653
C	-0.019378	0.091199	-1.855843
C	1.691261	-0.673385	-0.203006
C	-1.738244	-1.943996	0.565982
C	-0.881989	1.436478	0.883635
C	-1.398968	0.551141	-2.217206
C	0.896342	-0.061650	-3.033922
C	2.463277	-0.056233	0.781219
C	2.154137	-1.861350	-0.765755
C	-0.295983	2.624669	0.131798
C	-3.746697	-2.139526	-0.623695
C	3.678003	-0.598637	1.167130
C	3.369641	-2.405227	-0.379072
C	4.136580	-1.773735	0.587906
C	-4.974768	-1.357437	-1.032295
H	-1.415342	-0.579026	2.191440
H	0.012307	-1.476906	1.683267
H	-1.189781	-2.335122	-0.305209
H	-1.930108	-2.803444	1.226556
H	-1.766723	-0.024265	-3.070173
H	-2.115594	0.443391	-1.407776
H	-1.392628	1.596514	-2.541051
H	0.801240	0.807450	-3.689500
H	1.943824	-0.162144	-2.761666
H	0.617963	-0.929876	-3.636686
H	2.117026	0.860661	1.242055
H	1.547530	-2.372491	-1.503108
H	0.240872	2.382511	-0.778071
H	-1.099757	3.322563	-0.091714
H	-4.043880	-3.046898	-0.077054
H	-3.200851	-2.478057	-1.517715
H	4.269162	-0.101317	1.924655
H	3.710661	-3.330199	-0.825386
H	5.083281	-2.198616	0.894478
H	-5.631104	-1.979946	-1.640115
H	-4.706438	-0.478791	-1.618848
H	-5.536850	-1.024111	-0.160653

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	1.788343
O2	C9	1.396942
O2	C16	1.402675
O3	C10	1.208194
N4	C6	1.456802
N4	C10	1.367940
N4	C5	1.420271
C5	C7	1.343028
C5	C8	1.482318
C6	H21	1.087292
C6	C9	1.513916
C6	H22	1.093545
C7	C12	1.499925
C7	C11	1.498465
C8	C14	1.393629
C8	C13	1.394842
C9	H24	1.100827
C9	H23	1.101256
C10	C15	1.523306
C11	H25	1.092652
C11	H27	1.094404
C11	H26	1.086434
C12	H29	1.086941
C12	H28	1.092777
C12	H30	1.092994
C13	H31	1.083030
C13	C17	1.385167
C14	C18	1.386642
C14	H32	1.083017
C15	H33	1.083843
C15	H34	1.087689
C16	H36	1.100828
C16	C20	1.512209
C16	H35	1.100208
C17	C19	1.388038
C17	H37	1.081961
C18	H38	1.082157
C18	C19	1.386371
C19	H39	1.082013
C20	H42	1.089405
C20	H40	1.089835
C20	H41	1.089984

Total SCF energy

	Value	Units
Total Energy	-1288.42605794	Eh
Nuclear Repulsion	1778.92045989	Eh
Electronic Energy	-3067.34651783	Eh
One Electron Energy	-5295.85440222	Eh
Two Electron Energy	2228.50788439	Eh
Potential Energy	-2572.45017331	Eh
Kinetic Energy	1284.02411537	Eh
Virial Ratio	2.00342824
Dispersion correction	-0.023764804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73112	14.09463	0.36351
y	-19.78662	18.33053	-1.45610
z	-17.18160	15.60935	-1.57225
μ [Debye]			5.52472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42605794	Eh
Final Single Point Energy	-1288.44982275
Nuclear Repulsion	1778.92045989	Eh
Dispersion correction	-0.023764804	Eh

Report data

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