pethoxamid_CONF616_water

Title:	pethoxamid_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366985
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_CONF616_water
Cl	-0.212379	3.562180	1.617771
O	-1.920131	-1.242619	1.183144
O	-2.251909	1.872969	0.373478
N	-0.825483	0.552796	-0.782976
C	0.486422	0.285946	-1.285137
C	-1.857970	-0.438730	-1.066147
C	0.891168	0.847888	-2.434659
C	1.283871	-0.658338	-0.467299
C	-1.821478	-1.652954	-0.159769
C	-1.138283	1.662461	-0.083484
C	0.006938	1.728575	-3.260279
C	2.272002	0.690149	-2.991982
C	1.939195	-1.742570	-1.053089
C	1.354724	-0.513371	0.920048
C	-0.037276	2.700334	0.066830
C	-1.626575	-2.263346	2.118195
C	2.664592	-2.638540	-0.281198
C	2.083863	-1.405320	1.691467
C	2.742058	-2.472509	1.094609
C	-2.701010	-3.327491	2.222174
H	-1.732819	-0.778051	-2.095737
H	-2.831805	0.044642	-1.008305
H	-2.655149	-2.303099	-0.453711
H	-0.901007	-2.227400	-0.321703
H	0.350527	2.765023	-3.210175
H	0.072653	1.435767	-4.310404
H	-1.040596	1.705828	-2.968750
H	2.994896	0.310688	-2.273774
H	2.268390	0.018462	-3.853507
H	2.630302	1.655613	-3.354928
H	1.863310	-1.901518	-2.121120
H	0.847408	0.304769	1.415724
H	0.968907	2.296725	0.028030
H	-0.136504	3.433522	-0.734540
H	-1.506707	-1.763827	3.081398
H	-0.662439	-2.729910	1.876720
H	3.159574	-3.475505	-0.756299
H	2.132938	-1.267612	2.763822
H	3.304897	-3.172468	1.698215
H	-2.439761	-4.030051	3.014600
H	-2.808439	-3.901637	1.301050
H	-3.670068	-2.891590	2.469035

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	1.782935
O2	C16	1.415054
O2	C9	1.407666
O3	C10	1.222003
N4	C6	1.459225
N4	C10	1.348514
N4	C5	1.429849
C5	C7	1.342013
C5	C8	1.482045
C6	H21	1.091264
C6	H22	1.088737
C6	C9	1.515649
C7	C11	1.496369
C7	C12	1.497395
C8	C14	1.396699
C8	C13	1.395764
C9	H24	1.097031
C9	H23	1.097314
C10	C15	1.520523
C11	H25	1.093064
C11	H26	1.092162
C11	H27	1.087582
C12	H29	1.092429
C12	H30	1.091893
C12	H28	1.087377
C13	C17	1.387364
C13	H31	1.082457
C14	C18	1.386472
C14	H32	1.082782
C15	H34	1.090690
C15	H33	1.084809
C16	H35	1.091626
C16	C20	1.515792
C16	H36	1.097976
C17	H37	1.082238
C17	C19	1.387953
C18	C19	1.388651
C18	H38	1.082274
C19	H39	1.082160
C20	H40	1.090771
C20	H42	1.090882
C20	H41	1.090713

Solvation input


CPCM Dielectric	-0.04456653Eh
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	-1288.44027030	Eh
Nuclear Repulsion	1794.59563829	Eh
Electronic Energy	-3083.03590860	Eh
One Electron Energy	-5328.21199267	Eh
Two Electron Energy	2245.17608407	Eh
Potential Energy	-2572.42375827	Eh
Kinetic Energy	1283.98348797	Eh
Virial Ratio	2.00347106
Dispersion correction	-0.024339906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87528	1.21119	2.08647
y	-21.33574	19.28464	-2.05110
z	-11.47190	8.96209	-2.50981
μ [Debye]			9.79814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4402703	Eh
Final Single Point Energy	-1288.46461021
CPCM Dielectric	-0.04456653	Eh
Nuclear Repulsion	1794.59563829	Eh
Dispersion correction	-0.024339906	Eh

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