pethoxamid_CONF384_gas

Title:	pethoxamid_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265121
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF384_gas
Cl	1.058328	3.459638	1.227128
O	-3.001674	-1.069506	0.015731
O	-1.663435	1.905543	1.661974
N	-0.512181	0.354036	0.472991
C	0.339371	-0.005363	-0.603555
C	-1.018259	-0.742051	1.288148
C	-0.003866	0.225956	-1.881626
C	1.586067	-0.690120	-0.188022
C	-1.870006	-1.724104	0.512532
C	-0.862088	1.635778	0.798917
C	-1.327495	0.804021	-2.280969
C	0.930961	-0.000375	-3.032953
C	2.384154	-0.146728	0.818474
C	1.959284	-1.909741	-0.749404
C	-0.133841	2.768387	0.086466
C	-3.735177	-1.800682	-0.932048
C	3.540271	-0.791800	1.225921
C	3.115778	-2.556560	-0.341229
C	3.911571	-1.997440	0.646914
C	-4.498109	-2.980987	-0.353491
H	-1.590570	-0.316318	2.108885
H	-0.174667	-1.288485	1.719460
H	-1.284503	-2.172381	-0.305462
H	-2.132296	-2.543488	1.196655
H	-1.722831	0.258008	-3.140871
H	-2.072968	0.765053	-1.491640
H	-1.221004	1.842765	-2.608706
H	0.927923	0.874688	-3.687492
H	1.957832	-0.186712	-2.729304
H	0.601855	-0.842022	-3.647691
H	2.104623	0.793476	1.277451
H	1.328508	-2.362047	-1.504703
H	0.410109	2.486479	-0.807506
H	-0.852855	3.549145	-0.150061
H	-3.076914	-2.146911	-1.743312
H	-4.439437	-1.093968	-1.375229
H	4.153916	-0.350702	2.000246
H	3.388786	-3.503410	-0.788397
H	4.813007	-2.501241	0.969866
H	-5.112196	-3.441777	-1.128184
H	-5.159016	-2.661733	0.452417
H	-3.836638	-3.755258	0.036885

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	1.788912
O2	C16	1.403898
O2	C9	1.398564
O3	C10	1.208221
N4	C6	1.456710
N4	C5	1.418894
N4	C10	1.368037
C5	C8	1.481827
C5	C7	1.343423
C6	C9	1.513764
C6	H22	1.093740
C6	H21	1.087381
C7	C12	1.500227
C7	C11	1.498542
C8	C13	1.394723
C8	C14	1.393526
C9	H23	1.101308
C9	H24	1.099186
C10	C15	1.523395
C11	H27	1.094414
C11	H25	1.092635
C11	H26	1.086411
C12	H30	1.092970
C12	H28	1.092779
C12	H29	1.086917
C13	C17	1.385185
C13	H31	1.082950
C14	C18	1.386528
C14	H32	1.083022
C15	H34	1.087432
C15	H33	1.083762
C16	C20	1.519840
C16	H35	1.100606
C16	H36	1.091713
C17	C19	1.388049
C17	H37	1.081992
C18	C19	1.386481
C18	H38	1.082136
C19	H39	1.081989
C20	H40	1.090678
C20	H42	1.090611
C20	H41	1.090050

Total SCF energy

	Value	Units
Total Energy	-1288.42382334	Eh
Nuclear Repulsion	1779.79610467	Eh
Electronic Energy	-3068.21992801	Eh
One Electron Energy	-5297.60157036	Eh
Two Electron Energy	2229.38164235	Eh
Potential Energy	-2572.44985700	Eh
Kinetic Energy	1284.02603366	Eh
Virial Ratio	2.00342500
Dispersion correction	-0.023897275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31832	13.67640	0.35808
y	-22.28503	20.76703	-1.51800
z	-16.12322	14.58097	-1.54224
μ [Debye]			5.57521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42382334	Eh
Nuclear Repulsion	1779.79610467	Eh
Dispersion correction	-0.023897275	Eh

Report data

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