pethoxamid_CONF17_gas

Title:	pethoxamid_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367156
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_CONF17_gas
Cl	1.257727	3.098692	0.161798
O	-2.375412	-1.919730	0.691840
O	-1.523681	1.832388	2.109033
N	-0.944124	0.749875	0.215551
C	0.052699	0.286503	-0.694087
C	-2.351618	0.445559	-0.029796
C	-0.008561	0.631236	-1.991006
C	1.126051	-0.561873	-0.125250
C	-2.952460	-0.652057	0.839256
C	-0.669335	1.522479	1.306387
C	-0.943237	1.684081	-2.505986
C	0.841096	0.005261	-3.056080
C	2.460505	-0.292896	-0.436596
C	0.850241	-1.588746	0.778129
C	0.749891	2.027771	1.501344
C	-2.557112	-2.532607	-0.560497
C	3.486153	-1.051038	0.105770
C	1.877216	-2.347630	1.317642
C	3.197698	-2.086809	0.981812
C	-2.055752	-3.957444	-0.479776
H	-2.456691	0.187619	-1.081694
H	-2.946820	1.347205	0.130281
H	-2.856623	-0.386386	1.890999
H	-4.028851	-0.686958	0.608162
H	-1.774691	1.254500	-3.071748
H	-1.351633	2.315570	-1.720494
H	-0.404821	2.332936	-3.200320
H	1.594117	0.706936	-3.424100
H	1.351857	-0.896803	-2.729150
H	0.218498	-0.253941	-3.916298
H	2.695515	0.541774	-1.084151
H	-0.173518	-1.801846	1.051744
H	0.762428	2.616505	2.414168
H	1.477491	1.223029	1.580931
H	-2.012383	-1.999127	-1.351206
H	-3.620809	-2.519944	-0.840822
H	4.513420	-0.820814	-0.144818
H	1.641242	-3.146627	2.008491
H	3.996838	-2.677905	1.409507
H	-2.194702	-4.458596	-1.437398
H	-2.594034	-4.523365	0.279591
H	-0.992784	-3.986432	-0.240848

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	1.788618
O2	C9	1.400611
O2	C16	1.406052
O3	C10	1.212514
N4	C6	1.460768
N4	C10	1.364679
N4	C5	1.426818
C5	C7	1.343351
C5	C8	1.481689
C6	H22	1.092179
C6	H21	1.088146
C6	C9	1.523491
C7	C12	1.499381
C7	C11	1.499102
C8	C14	1.395218
C8	C13	1.396443
C9	H23	1.089004
C9	H24	1.101472
C10	C15	1.519056
C11	H26	1.087457
C11	H27	1.092247
C11	H25	1.093591
C12	H30	1.093064
C12	H28	1.093081
C12	H29	1.086959
C13	C17	1.385963
C13	H31	1.082234
C14	H32	1.080907
C14	C18	1.386238
C15	H33	1.086284
C15	H34	1.087817
C16	H36	1.100088
C16	H35	1.098431
C16	C20	1.512626
C17	H37	1.082162
C17	C19	1.386895
C18	C19	1.387257
C18	H38	1.082290
C19	H39	1.082101
C20	H42	1.089875
C20	H40	1.089725
C20	H41	1.089336

Total SCF energy

	Value	Units
Total Energy	-1288.42449510	Eh
Nuclear Repulsion	1827.08856094	Eh
Electronic Energy	-3115.51305604	Eh
One Electron Energy	-5392.30222462	Eh
Two Electron Energy	2276.78916858	Eh
Potential Energy	-2572.45394647	Eh
Kinetic Energy	1284.02945136	Eh
Virial Ratio	2.00342285
Dispersion correction	-0.025449458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14772	10.33054	0.18282
y	-18.92014	18.10998	-0.81016
z	-12.50797	11.32320	-1.18477
μ [Debye]			3.67767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4244951	Eh
Final Single Point Energy	-1288.44994456
Nuclear Repulsion	1827.08856094	Eh
Dispersion correction	-0.025449458	Eh

Report data

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