pethoxamid_CONF350_gas

Title:	pethoxamid_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367143
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_CONF350_gas
Cl	-0.645436	3.959311	0.060551
O	-2.287755	-1.599525	-0.048309
O	-1.099266	1.823944	2.275200
N	-0.206780	0.308075	0.861042
C	0.511703	-0.033245	-0.318010
C	-0.801069	-0.783026	1.623197
C	0.067037	0.308483	-1.536476
C	1.753490	-0.798191	-0.059143
C	-2.239460	-1.075857	1.249308
C	-0.382600	1.575614	1.331642
C	-1.248739	0.978735	-1.777854
C	0.861331	0.084893	-2.789362
C	2.655176	-0.367899	0.914071
C	2.028554	-1.985078	-0.735937
C	0.433716	2.687063	0.687223
C	-3.594285	-1.792221	-0.520403
C	3.816724	-1.077295	1.170932
C	3.188538	-2.699370	-0.477896
C	4.090572	-2.244040	0.471510
C	-3.539190	-2.358676	-1.921225
H	-0.760333	-0.540132	2.684761
H	-0.191475	-1.674744	1.467001
H	-2.647364	-1.792930	1.979037
H	-2.838916	-0.159614	1.338179
H	-1.106239	1.995986	-2.147626
H	-1.790155	0.436407	-2.556922
H	-1.888821	1.029097	-0.902737
H	1.899635	-0.181001	-2.608312
H	0.411448	-0.703631	-3.398086
H	0.847631	0.989797	-3.401314
H	2.450261	0.533685	1.478433
H	1.313364	-2.360586	-1.456451
H	1.040841	3.139518	1.471184
H	1.082046	2.365973	-0.121766
H	-4.149722	-0.842683	-0.520109
H	-4.148578	-2.477493	0.138264
H	4.508506	-0.720667	1.922761
H	3.382131	-3.619680	-1.013256
H	4.995342	-2.801370	0.675249
H	-4.547978	-2.512183	-2.303847
H	-3.022242	-3.317710	-1.939607
H	-3.022863	-1.680720	-2.600762

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	1.782106
O2	C9	1.400132
O2	C16	1.402507
O3	C10	1.210611
N4	C6	1.457587
N4	C10	1.363463
N4	C5	1.422280
C5	C7	1.341330
C5	C8	1.481280
C6	H22	1.091404
C6	H21	1.089759
C6	C9	1.514765
C7	C12	1.500206
C7	C11	1.496251
C8	C13	1.394752
C8	C14	1.393704
C9	H23	1.101401
C9	H24	1.098520
C10	C15	1.522159
C11	H25	1.091713
C11	H27	1.085390
C11	H26	1.092794
C12	H28	1.086993
C12	H30	1.092485
C12	H29	1.093028
C13	H31	1.083212
C13	C17	1.385068
C14	C18	1.386492
C14	H32	1.082425
C15	H34	1.085308
C15	H33	1.089913
C16	H35	1.100060
C16	C20	1.512021
C16	H36	1.100309
C17	H37	1.082124
C17	C19	1.387616
C18	H38	1.082155
C18	C19	1.386493
C19	H39	1.082005
C20	H42	1.089949
C20	H41	1.089642
C20	H40	1.089779

Total SCF energy

	Value	Units
Total Energy	-1288.42682858	Eh
Nuclear Repulsion	1781.54037304	Eh
Electronic Energy	-3069.96720162	Eh
One Electron Energy	-5301.20410407	Eh
Two Electron Energy	2231.23690245	Eh
Potential Energy	-2572.45691800	Eh
Kinetic Energy	1284.03008942	Eh
Virial Ratio	2.00342417
Dispersion correction	-0.024014794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06407	7.64169	0.57762
y	-20.47215	19.18607	-1.28608
z	-11.49725	10.67958	-0.81766
μ [Debye]			4.14261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42682858	Eh
Final Single Point Energy	-1288.45084338
Nuclear Repulsion	1781.54037304	Eh
Dispersion correction	-0.024014794	Eh

Report data

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