pethoxamid_CONF110_water

Title:	pethoxamid_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367036
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_CONF110_water
Cl	0.828484	3.847140	1.233979
O	-1.892938	-2.200670	-0.008575
O	-1.627632	2.150215	1.724759
N	-0.571265	0.479251	0.622479
C	0.155431	0.029319	-0.516035
C	-1.105585	-0.540373	1.520213
C	-0.297537	0.249894	-1.760106
C	1.397465	-0.701394	-0.184075
C	-2.307875	-1.285978	0.981257
C	-0.838073	1.781676	0.866126
C	-1.614452	0.898272	-2.056738
C	0.491596	-0.082331	-2.988734
C	2.306151	-0.161436	0.727411
C	1.657212	-1.960391	-0.723689
C	-0.068938	2.821031	0.069556
C	-2.948037	-2.949514	-0.581347
C	3.460349	-0.851703	1.066032
C	2.813065	-2.650039	-0.386930
C	3.718291	-2.098192	0.509237
C	-3.741215	-2.183364	-1.621206
H	-1.380423	-0.068776	2.460367
H	-0.307373	-1.249740	1.749429
H	-2.779121	-1.820520	1.817159
H	-3.047918	-0.571886	0.601178
H	-2.098815	0.379984	-2.886917
H	-2.310932	0.905904	-1.220347
H	-1.472611	1.931541	-2.386254
H	0.470009	0.766000	-3.676531
H	1.532032	-0.327226	-2.791066
H	0.040453	-0.921985	-3.522120
H	2.114557	0.809418	1.170131
H	0.945137	-2.409528	-1.404418
H	0.658457	2.421326	-0.626530
H	-0.763795	3.463009	-0.467798
H	-3.617252	-3.324840	0.203108
H	-2.483333	-3.820829	-1.046524
H	4.159188	-0.416123	1.768229
H	2.998304	-3.627003	-0.814284
H	4.616517	-2.638590	0.777928
H	-4.503402	-2.835429	-2.049674
H	-3.101162	-1.841987	-2.435904
H	-4.253754	-1.317061	-1.201211

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	1.792804
O2	C16	1.414945
O2	C9	1.410178
O3	C10	1.223305
N4	C6	1.459814
N4	C10	1.351614
N4	C5	1.423636
C5	C7	1.342217
C5	C8	1.478779
C6	H22	1.092192
C6	H21	1.087120
C6	C9	1.513903
C7	C12	1.497542
C7	C11	1.497548
C8	C14	1.394175
C8	C13	1.395733
C9	H24	1.096381
C9	H23	1.098426
C10	C15	1.518668
C11	H27	1.093775
C11	H26	1.088436
C11	H25	1.091983
C12	H29	1.086993
C12	H28	1.092335
C12	H30	1.092268
C13	H31	1.084097
C13	C17	1.386833
C14	C18	1.387450
C14	H32	1.082667
C15	H33	1.083237
C15	H34	1.087985
C16	H35	1.097309
C16	C20	1.515726
C16	H36	1.091572
C17	H37	1.082214
C17	C19	1.389349
C18	H38	1.082314
C18	C19	1.388195
C19	H39	1.082144
C20	H41	1.090843
C20	H42	1.090675
C20	H40	1.090735

Solvation input


CPCM Dielectric	-0.03608774Eh
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	-1288.43928865	Eh
Nuclear Repulsion	1788.25204420	Eh
Electronic Energy	-3076.69133284	Eh
One Electron Energy	-5315.17990546	Eh
Two Electron Energy	2238.48857262	Eh
Potential Energy	-2572.42922610	Eh
Kinetic Energy	1283.98993745	Eh
Virial Ratio	2.00346525
Dispersion correction	-0.024519982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02144	13.81283	-0.20862
y	-21.26496	19.47405	-1.79092
z	-16.80511	14.66920	-2.13590
μ [Debye]			7.10477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43928865	Eh
Final Single Point Energy	-1288.46380863
CPCM Dielectric	-0.03608774	Eh
Nuclear Repulsion	1788.2520442	Eh
Dispersion correction	-0.024519982	Eh

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