pethoxamid_CONF527_water

Title:	pethoxamid_CONF527_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366992
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_CONF527_water
Cl	0.047661	3.996261	1.388967
O	-2.795906	-2.025279	0.632283
O	-1.994340	2.120731	0.462706
N	-0.604482	0.673368	-0.564517
C	0.646454	0.372958	-1.181666
C	-1.625175	-0.369829	-0.580598
C	0.967874	0.900580	-2.372625
C	1.479517	-0.588981	-0.423986
C	-1.747646	-1.092442	0.753118
C	-0.895272	1.867674	-0.007493
C	0.040127	1.772630	-3.159195
C	2.301137	0.697349	-3.023756
C	1.734387	-0.385513	0.933937
C	1.978701	-1.740702	-1.030858
C	0.215747	2.904806	-0.013682
C	-2.978916	-2.791435	1.806279
C	2.495212	-1.292758	1.654779
C	2.732815	-2.654277	-0.307455
C	2.997263	-2.431175	1.036413
C	-4.112419	-3.766691	1.596034
H	-1.355888	-1.079361	-1.362929
H	-2.585375	0.066770	-0.860832
H	-0.804483	-1.597001	0.997400
H	-1.951455	-0.379074	1.561581
H	0.393393	2.806981	-3.163269
H	0.032651	1.450070	-4.202595
H	-0.986613	1.765917	-2.799384
H	2.675104	1.653620	-3.396103
H	3.053763	0.276781	-2.361260
H	2.210657	0.041787	-3.892756
H	1.338633	0.489989	1.435323
H	1.761361	-1.932674	-2.074106
H	1.210584	2.471927	0.026728
H	0.143826	3.515198	-0.914027
H	-3.198887	-2.134141	2.657752
H	-2.056224	-3.332511	2.054361
H	2.692782	-1.113315	2.703631
H	3.105518	-3.546199	-0.794066
H	3.584158	-3.143343	1.601618
H	-3.899458	-4.459598	0.781300
H	-5.048622	-3.252198	1.376368
H	-4.261591	-4.354308	2.501718

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	1.785203
O2	C9	1.408416
O2	C16	1.413773
O3	C10	1.221915
N4	C10	1.349519
N4	C6	1.459566
N4	C5	1.426871
C5	C7	1.341670
C5	C8	1.481013
C6	H21	1.089951
C6	H22	1.091391
C6	C9	1.521830
C7	C12	1.497620
C7	C11	1.496622
C8	C13	1.396536
C8	C14	1.394252
C9	H23	1.097183
C9	H24	1.097290
C10	C15	1.519883
C11	H27	1.087982
C11	H26	1.092147
C11	H25	1.093021
C12	H30	1.092295
C12	H29	1.087301
C12	H28	1.092222
C13	C17	1.386204
C13	H31	1.083749
C14	C18	1.388027
C14	H32	1.082800
C15	H34	1.090125
C15	H33	1.085688
C16	C20	1.510019
C16	H36	1.098029
C16	H35	1.097920
C17	C19	1.389397
C17	H37	1.082277
C18	H38	1.082230
C18	C19	1.387692
C19	H39	1.082167
C20	H42	1.089867
C20	H41	1.090611
C20	H40	1.090534

Solvation input


CPCM Dielectric	-0.03811854Eh
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	-1288.44179234	Eh
Nuclear Repulsion	1737.51564660	Eh
Electronic Energy	-3025.95743894	Eh
One Electron Energy	-5213.13359520	Eh
Two Electron Energy	2187.17615626	Eh
Potential Energy	-2572.41185417	Eh
Kinetic Energy	1283.97006183	Eh
Virial Ratio	2.00348274
Dispersion correction	-0.021969771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01896	5.27230	2.25333
y	-22.35425	20.83596	-1.51829
z	-9.39210	7.85890	-1.53320
μ [Debye]			7.93002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44179234	Eh
Final Single Point Energy	-1288.46376211
CPCM Dielectric	-0.03811854	Eh
Nuclear Repulsion	1737.5156466	Eh
Dispersion correction	-0.021969771	Eh

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