pethoxamid_CONF8_gas

Title:	pethoxamid_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367113
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_CONF8_gas
Cl	0.592765	3.352539	1.364214
O	-3.034798	-1.248354	-0.620963
O	-1.946893	1.528922	1.217171
N	-0.489186	0.142867	0.172747
C	0.534300	-0.085967	-0.785269
C	-1.040757	-1.039473	0.819617
C	0.348569	0.191216	-2.086263
C	1.773431	-0.672267	-0.223599
C	-1.905008	-1.887965	-0.102900
C	-0.989104	1.370543	0.494326
C	-0.957255	0.680313	-2.636683
C	1.449021	0.118240	-3.101890
C	2.372586	-0.103980	0.900081
C	2.340018	-1.820653	-0.772651
C	-0.242853	2.593194	-0.021990
C	-4.072310	-0.946096	0.289605
C	3.525321	-0.653237	1.437233
C	3.492251	-2.372061	-0.234002
C	4.091683	-1.786105	0.870257
C	-4.720094	-2.162933	0.929466
H	-1.585066	-0.725058	1.707941
H	-0.209303	-1.662752	1.161535
H	-1.311463	-2.193240	-0.968967
H	-2.159402	-2.810378	0.437357
H	-0.930551	1.760831	-2.810294
H	-1.140903	0.224619	-3.611803
H	-1.809907	0.453805	-2.001731
H	1.459573	1.034595	-3.697435
H	2.436841	-0.009048	-2.666739
H	1.278776	-0.700327	-3.805534
H	1.941062	0.780425	1.352789
H	1.863380	-2.294389	-1.621966
H	0.508201	2.393767	-0.777809
H	-0.966131	3.310839	-0.402554
H	-4.816774	-0.412255	-0.303352
H	-3.732778	-0.248904	1.061471
H	3.984558	-0.192975	2.302135
H	3.916668	-3.265544	-0.672864
H	4.990429	-2.215190	1.293235
H	-4.060944	-2.676107	1.630855
H	-5.045270	-2.883231	0.178126
H	-5.598235	-1.848320	1.494259

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	1.787855
O2	C9	1.397826
O2	C16	1.413126
O3	C10	1.210351
N4	C10	1.364009
N4	C6	1.456228
N4	C5	1.420452
C5	C7	1.343098
C5	C8	1.481441
C6	H21	1.088232
C6	C9	1.522467
C6	H22	1.093938
C7	C12	1.499273
C7	C11	1.499118
C8	C14	1.393294
C8	C13	1.394487
C9	H24	1.098836
C9	H23	1.093417
C10	C15	1.522612
C11	H25	1.094702
C11	H27	1.086962
C11	H26	1.091899
C12	H28	1.092928
C12	H29	1.086898
C12	H30	1.092772
C13	H31	1.083203
C13	C17	1.385285
C14	C18	1.386302
C14	H32	1.083026
C15	H33	1.084027
C15	H34	1.087646
C16	C20	1.519782
C16	H35	1.091243
C16	H36	1.094137
C17	H37	1.082033
C17	C19	1.387666
C18	H38	1.082147
C18	C19	1.386381
C19	H39	1.082021
C20	H40	1.090767
C20	H42	1.090460
C20	H41	1.090450

Total SCF energy

	Value	Units
Total Energy	-1288.42495592	Eh
Nuclear Repulsion	1780.19357963	Eh
Electronic Energy	-3068.61853555	Eh
One Electron Energy	-5298.48414731	Eh
Two Electron Energy	2229.86561176	Eh
Potential Energy	-2572.45554145	Eh
Kinetic Energy	1284.03058552	Eh
Virial Ratio	2.00342233
Dispersion correction	-0.024032408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88256	11.54815	0.66559
y	-18.32219	17.29401	-1.02818
z	-11.79970	10.86735	-0.93234
μ [Debye]			3.91258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42495592	Eh
Final Single Point Energy	-1288.44898833
Nuclear Repulsion	1780.19357963	Eh
Dispersion correction	-0.024032408	Eh

Report data

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