pethoxamid_CONF604_water

Title:	pethoxamid_CONF604_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264727
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF604_water
Cl	-0.334117	3.602514	1.544277
O	-2.129742	-1.154801	1.207726
O	-2.307413	1.841368	0.301317
N	-0.842780	0.508185	-0.790195
C	0.473415	0.263273	-1.289797
C	-1.859670	-0.499640	-1.076359
C	0.879480	0.849619	-2.427056
C	1.276650	-0.690291	-0.489684
C	-1.895854	-1.649109	-0.089795
C	-1.180570	1.629768	-0.118927
C	-0.013658	1.721092	-3.252997
C	2.269743	0.727858	-2.970095
C	1.343498	-0.576767	0.900774
C	1.948361	-1.750460	-1.100378
C	-0.080890	2.667737	0.047212
C	-2.398225	-2.159990	2.166828
C	2.095583	-1.468545	1.649860
C	2.692073	-2.649540	-0.350061
C	2.772967	-2.509318	1.028462
C	-1.195185	-3.004238	2.541604
H	-1.657113	-0.910141	-2.066509
H	-2.833512	-0.014315	-1.127954
H	-2.700739	-2.328468	-0.402719
H	-0.961976	-2.219059	-0.143464
H	-1.064506	1.668093	-2.977031
H	0.302833	2.765177	-3.187585
H	0.073421	1.441313	-4.305201
H	2.991225	0.350035	-2.249562
H	2.290235	0.072291	-3.843688
H	2.613332	1.706813	-3.310793
H	0.816152	0.218460	1.412905
H	1.873632	-1.885097	-2.171830
H	0.919132	2.247950	0.090082
H	-0.118829	3.364799	-0.791826
H	-3.211360	-2.808420	1.813978
H	-2.767224	-1.638376	3.052284
H	2.145148	-1.354353	2.725019
H	3.200677	-3.467004	-0.844287
H	3.352610	-3.209641	1.615408
H	-0.386622	-2.392279	2.943395
H	-0.805238	-3.577483	1.699124
H	-1.485812	-3.719174	3.312519

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	1.783013
O2	C16	1.415049
O2	C9	1.408050
O3	C10	1.221128
N4	C6	1.460023
N4	C5	1.428969
N4	C10	1.350056
C5	C8	1.481436
C5	C7	1.342404
C6	C9	1.515222
C6	H21	1.090843
C6	H22	1.089298
C7	C12	1.497514
C7	C11	1.496442
C8	C13	1.396685
C8	C14	1.395744
C9	H23	1.098767
C9	H24	1.095377
C10	C15	1.521275
C11	H26	1.092959
C11	H27	1.092242
C11	H25	1.087772
C12	H29	1.092407
C12	H30	1.092008
C12	H28	1.087407
C13	C17	1.386373
C13	H31	1.082939
C14	C18	1.387238
C14	H32	1.082461
C15	H34	1.091476
C15	H33	1.085405
C16	C20	1.516746
C16	H35	1.098250
C16	H36	1.091913
C17	C19	1.388594
C17	H37	1.082342
C18	C19	1.387996
C18	H38	1.082213
C19	H39	1.082102
C20	H41	1.091073
C20	H42	1.090829
C20	H40	1.090736

Solvation input


CPCM Dielectric	-0.04569061Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.43998225	Eh
Nuclear Repulsion	1796.48913937	Eh
Electronic Energy	-3084.92912162	Eh
One Electron Energy	-5332.12566807	Eh
Two Electron Energy	2247.19654645	Eh
Potential Energy	-2572.41930509	Eh
Kinetic Energy	1283.97932284	Eh
Virial Ratio	2.00347409
Dispersion correction	-0.024509486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22360	-1.23889	1.98472
y	-20.89582	18.77880	-2.11702
z	-10.33501	7.96094	-2.37408
μ [Debye]			9.52992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43998225	Eh
CPCM Dielectric	-0.04569061	Eh
Nuclear Repulsion	1796.48913937	Eh
Dispersion correction	-0.024509486	Eh

Report data

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