pethoxamid_CONF127_water

Title:	pethoxamid_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367030
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_CONF127_water
Cl	-0.315649	4.168927	-0.427787
O	-2.614693	-1.408503	-0.251293
O	-1.389587	2.340270	1.744079
N	-0.498872	0.529306	0.732361
C	0.285814	-0.057735	-0.305760
C	-1.288938	-0.381003	1.557959
C	0.004376	0.166409	-1.598906
C	1.389594	-0.912225	0.185580
C	-2.652177	-0.726828	0.980482
C	-0.575899	1.855365	0.969042
C	-1.168940	0.971621	-2.064673
C	0.859385	-0.329722	-2.725420
C	2.223775	-0.461496	1.210564
C	1.597004	-2.193994	-0.325111
C	0.466914	2.749780	0.323299
C	-2.190323	-2.755086	-0.160404
C	3.257173	-1.255958	1.684267
C	2.629902	-2.989808	0.149192
C	3.466579	-2.522504	1.153321
C	-2.130425	-3.347736	-1.547740
H	-1.441187	0.064094	2.540439
H	-0.694085	-1.280282	1.722894
H	-3.192456	-1.313277	1.736680
H	-3.223277	0.189153	0.814982
H	-0.832150	1.909092	-2.513530
H	-1.691107	0.426792	-2.854856
H	-1.893987	1.212368	-1.291467
H	1.846438	-0.665731	-2.417006
H	0.369184	-1.155792	-3.247132
H	0.989621	0.466173	-3.462143
H	2.075304	0.522099	1.639955
H	0.937604	-2.581398	-1.092020
H	1.115759	3.116846	1.118953
H	1.083457	2.269953	-0.427728
H	-2.885290	-3.325894	0.470357
H	-1.203044	-2.833339	0.309719
H	3.899655	-0.883592	2.471702
H	2.772183	-3.980936	-0.261522
H	4.271169	-3.143158	1.525617
H	-1.417867	-2.813877	-2.179997
H	-3.105086	-3.330315	-2.037073
H	-1.805733	-4.386872	-1.487657

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	1.786201
O2	C9	1.408317
O2	C16	1.414792
O3	C10	1.223889
N4	C6	1.460986
N4	C10	1.349216
N4	C5	1.427601
C5	C7	1.342265
C5	C8	1.479831
C6	C9	1.520360
C6	H21	1.089292
C6	H22	1.090760
C7	C12	1.498740
C7	C11	1.497323
C8	C14	1.395262
C8	C13	1.396283
C9	H24	1.092047
C9	H23	1.098936
C10	C15	1.518032
C11	H25	1.092590
C11	H27	1.086968
C11	H26	1.092651
C12	H28	1.087334
C12	H30	1.092324
C12	H29	1.093102
C13	H31	1.083457
C13	C17	1.386894
C14	C18	1.387502
C14	H32	1.083070
C15	H33	1.090322
C15	H34	1.083698
C16	H36	1.096293
C16	H35	1.098481
C16	C20	1.509809
C17	H37	1.082356
C17	C19	1.389206
C18	H38	1.082250
C18	C19	1.388048
C19	H39	1.082211
C20	H40	1.092013
C20	H42	1.090339
C20	H41	1.090740

Solvation input


CPCM Dielectric	-0.03712418Eh
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	-1288.44090188	Eh
Nuclear Repulsion	1801.04410402	Eh
Electronic Energy	-3089.48500589	Eh
One Electron Energy	-5340.26000988	Eh
Two Electron Energy	2250.77500398	Eh
Potential Energy	-2572.40855119	Eh
Kinetic Energy	1283.96764931	Eh
Virial Ratio	2.00348393
Dispersion correction	-0.025733718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62054	4.30873	1.68819
y	-25.89763	23.28429	-2.61334
z	-8.01773	7.48143	-0.53630
μ [Debye]			8.02467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44090188	Eh
Final Single Point Energy	-1288.46663559
CPCM Dielectric	-0.03712418	Eh
Nuclear Repulsion	1801.04410402	Eh
Dispersion correction	-0.025733718	Eh

Report data

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