pethoxamid_CONF59_octanol

Title:	pethoxamid_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367053
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_CONF59_octanol
Cl	0.946259	3.341445	-2.553523
O	-2.903714	-1.264898	0.329598
O	-1.098354	1.240355	-2.771829
N	-0.555085	0.213384	-0.838010
C	0.011186	0.237544	0.469048
C	-1.082761	-1.059445	-1.318630
C	-0.532205	0.958996	1.462563
C	1.235687	-0.587358	0.599644
C	-2.563052	-1.260895	-1.034170
C	-0.568299	1.277438	-1.674522
C	-1.812175	1.722866	1.330675
C	0.111173	1.111932	2.807762
C	1.378702	-1.521617	1.624887
C	2.258566	-0.470403	-0.343321
C	0.120022	2.544502	-1.188807
C	-2.503747	-2.422655	1.032154
C	2.524596	-2.297906	1.723636
C	3.406961	-1.240365	-0.240932
C	3.544790	-2.156920	0.793618
C	-2.976373	-2.319095	2.462947
H	-0.487919	-1.857775	-0.872346
H	-0.931139	-1.132334	-2.395526
H	-3.138445	-0.456733	-1.498004
H	-2.871858	-2.197851	-1.519835
H	-2.473032	1.478118	2.166015
H	-1.623418	2.797390	1.399422
H	-2.358279	1.536054	0.409641
H	-0.444845	0.561177	3.570629
H	1.146445	0.781275	2.843040
H	0.085473	2.162149	3.108410
H	0.581614	-1.652660	2.346456
H	2.164866	0.235122	-1.160832
H	-0.626299	3.240714	-0.804979
H	0.860394	2.374712	-0.413368
H	-1.413564	-2.545362	1.016806
H	-2.927998	-3.318561	0.557586
H	2.614546	-3.021071	2.524260
H	4.195483	-1.126129	-0.973825
H	4.438811	-2.762416	0.869744
H	-4.063151	-2.246344	2.524618
H	-2.545641	-1.451677	2.966356
H	-2.670166	-3.207605	3.015905

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	1.783321
O2	C16	1.412076
O2	C9	1.405678
O3	C10	1.219187
N4	C6	1.459291
N4	C10	1.353565
N4	C5	1.424657
C5	C7	1.342698
C5	C8	1.482202
C6	H22	1.089957
C6	C9	1.520776
C6	H21	1.091026
C7	C12	1.498961
C7	C11	1.496401
C8	C14	1.396117
C8	C13	1.394423
C9	H24	1.099599
C9	H23	1.092198
C10	C15	1.521564
C11	H26	1.093141
C11	H27	1.086937
C11	H25	1.092898
C12	H29	1.087367
C12	H30	1.092706
C12	H28	1.092910
C13	C17	1.387606
C13	H31	1.083136
C14	H32	1.083914
C14	C18	1.386411
C15	H34	1.085488
C15	H33	1.090427
C16	C20	1.510387
C16	H35	1.097174
C16	H36	1.099023
C17	H37	1.082616
C17	C19	1.387662
C18	H38	1.082566
C18	C19	1.389015
C19	H39	1.082448
C20	H42	1.090401
C20	H40	1.090955
C20	H41	1.091497

Solvation input


CPCM Dielectric	-0.03001853Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45170006	Eh
Nuclear Repulsion	1790.46829790	Eh
Electronic Energy	-3078.91999796	Eh
One Electron Energy	-5318.93610014	Eh
Two Electron Energy	2240.01610218	Eh
Potential Energy	-2572.42122937	Eh
Kinetic Energy	1283.96952931	Eh
Virial Ratio	2.00349087
Dispersion correction	-0.025002194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72954	12.17891	0.44936
y	-16.82340	15.40802	-1.41538
z	23.11351	-20.49449	2.61902
μ [Debye]			7.65267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45170006	Eh
Final Single Point Energy	-1288.47670225
CPCM Dielectric	-0.03001853	Eh
Nuclear Repulsion	1790.4682979	Eh
Dispersion correction	-0.025002194	Eh

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