pethoxamid_CONF168_water

Title:	pethoxamid_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367025
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_CONF168_water
Cl	0.328122	3.544913	1.752122
O	-1.634194	-2.043331	0.590372
O	-2.098985	2.324870	0.534987
N	-0.907491	0.770408	-0.582759
C	0.300459	0.346878	-1.217365
C	-2.093007	-0.077746	-0.707040
C	0.660167	0.874645	-2.397659
C	1.061646	-0.683815	-0.476381
C	-2.437146	-0.888033	0.528014
C	-1.039835	1.956034	0.045424
C	-0.179945	1.876295	-3.127777
C	1.957566	0.566671	-3.078976
C	1.309888	-0.531602	0.889775
C	1.513698	-1.842751	-1.106418
C	0.182560	2.854829	0.109295
C	-1.743834	-2.718209	1.826831
C	2.016257	-1.493165	1.594934
C	2.217219	-2.808882	-0.400740
C	2.475157	-2.635959	0.951779
C	-1.027885	-4.045129	1.741346
H	-1.942422	-0.742710	-1.557565
H	-2.946535	0.552945	-0.957299
H	-2.317167	-0.275290	1.429851
H	-3.498251	-1.166148	0.473468
H	-0.196119	1.639321	-4.193486
H	-1.209581	1.930688	-2.780863
H	0.259033	2.874020	-3.043150
H	1.794529	-0.063561	-3.956153
H	2.406017	1.493100	-3.444137
H	2.683046	0.070597	-2.438941
H	0.955267	0.346179	1.416409
H	1.299055	-2.000371	-2.155821
H	1.120436	2.359540	-0.118509
H	0.050221	3.682572	-0.587975
H	-2.799654	-2.881286	2.081062
H	-1.315528	-2.106136	2.632252
H	2.205591	-1.351036	2.650993
H	2.553697	-3.703825	-0.907867
H	3.019301	-3.390566	1.504507
H	0.030454	-3.916909	1.510380
H	-1.471225	-4.689005	0.980721
H	-1.099038	-4.562280	2.698020

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	1.787816
O2	C9	1.408309
O2	C16	1.412909
O3	C10	1.223728
N4	C10	1.348272
N4	C6	1.462962
N4	C5	1.428722
C5	C7	1.342022
C5	C8	1.480132
C6	H21	1.090067
C6	H22	1.090372
C6	C9	1.516692
C7	C12	1.497426
C7	C11	1.497385
C8	C13	1.396845
C8	C14	1.394428
C9	H24	1.098302
C9	H23	1.096886
C10	C15	1.518605
C11	H26	1.087869
C11	H25	1.091858
C11	H27	1.093306
C12	H28	1.092343
C12	H29	1.092118
C12	H30	1.087224
C13	C17	1.385933
C13	H31	1.083328
C14	C18	1.387924
C14	H32	1.082664
C15	H33	1.084812
C15	H34	1.090347
C16	C20	1.510168
C16	H36	1.098536
C16	H35	1.098173
C17	C19	1.389322
C17	H37	1.082270
C18	H38	1.082275
C18	C19	1.387711
C19	H39	1.082143
C20	H42	1.089832
C20	H40	1.090810
C20	H41	1.090723

Solvation input


CPCM Dielectric	-0.03762428Eh
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	-1288.44079661	Eh
Nuclear Repulsion	1796.51659166	Eh
Electronic Energy	-3084.95738827	Eh
One Electron Energy	-5332.06803612	Eh
Two Electron Energy	2247.11064785	Eh
Potential Energy	-2572.41376168	Eh
Kinetic Energy	1283.97296507	Eh
Virial Ratio	2.00347969
Dispersion correction	-0.024762256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95273	2.03885	1.08612
y	-20.57160	19.31820	-1.25339
z	-10.89864	9.05983	-1.83881
μ [Debye]			6.29416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44079661	Eh
Final Single Point Energy	-1288.46555886
CPCM Dielectric	-0.03762428	Eh
Nuclear Repulsion	1796.51659166	Eh
Dispersion correction	-0.024762256	Eh

Report data

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