carpropamid_CONF14_octanol

Title:	carpropamid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
carpropamid_CONF14_octanol
Cl	3.324614	1.930028	-1.250256
Cl	0.583242	1.705210	-0.362530
Cl	-5.383899	1.155618	-0.227064
O	1.269468	-1.390764	2.094429
N	0.719112	-1.458378	-0.099915
C	2.561209	-0.070946	0.593378
C	2.698798	1.205697	1.392119
C	2.249902	1.260598	-0.027796
C	3.837851	-0.804557	0.205748
C	1.434996	-1.016967	0.941370
C	1.807802	1.610002	2.534716
C	3.753651	-1.605509	-1.086233
C	-0.454549	-2.307145	0.015383
C	-1.706781	-1.458449	-0.050675
C	-0.418262	-3.395353	-1.047509
C	-2.498684	-1.272872	1.075202
C	-2.067211	-0.812454	-1.231205
C	-3.632494	-0.470791	1.032814
C	-3.193091	-0.008342	-1.293302
C	-3.969204	0.154892	-0.155104
H	3.731412	1.513785	1.532260
H	4.103439	-1.463407	1.036876
H	4.649326	-0.078950	0.134385
H	1.822077	2.695738	2.644323
H	0.771704	1.301481	2.416580
H	2.177379	1.179827	3.465725
H	3.095355	-2.469148	-0.996998
H	3.397503	-0.996433	-1.918817
H	4.741183	-1.981212	-1.356176
H	0.909188	-1.069083	-1.012336
H	-0.411780	-2.783047	0.994791
H	0.460185	-4.027658	-0.915301
H	-1.301824	-4.029314	-0.974120
H	-0.386698	-2.982004	-2.057524
H	-2.235114	-1.759432	2.006971
H	-1.466389	-0.929639	-2.125524
H	-4.239856	-0.339200	1.918607
H	-3.460015	0.484070	-2.219203

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	C8	1.759986
Cl2	C8	1.757123
Cl3	C20	1.734357
O4	C10	1.223384
N5	C13	1.452990
N5	C10	1.338510
N5	H30	1.010045
C6	C7	1.512196
C6	C8	1.501925
C6	C9	1.522582
C6	C10	1.511426
C7	H21	1.086669
C7	C8	1.490195
C7	C11	1.504282
C9	H23	1.090912
C9	H22	1.093341
C9	C12	1.522442
C11	H25	1.087493
C11	H24	1.091348
C11	H26	1.090145
C12	H27	1.089582
C12	H29	1.090523
C12	H28	1.091335
C13	H31	1.089749
C13	C14	1.514178
C13	C15	1.521595
C14	C16	1.388938
C14	C17	1.393151
C15	H34	1.091780
C15	H33	1.089942
C15	H32	1.090393
C16	C18	1.389480
C16	H35	1.083699
C17	H36	1.083755
C17	C19	1.384940
C18	C20	1.384197
C18	H37	1.082051
C19	H38	1.082132
C19	C20	1.387260

Solvation input


CPCM Dielectric	-0.02574245Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.13482759	Eh
Nuclear Repulsion	2039.00784727	Eh
Electronic Energy	-4132.14267486	Eh
One Electron Energy	-6929.51801036	Eh
Two Electron Energy	2797.37533550	Eh
Potential Energy	-4181.01668067	Eh
Kinetic Energy	2087.88185308	Eh
Virial Ratio	2.00251593
Dispersion correction	-0.022610239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37311	-16.38294	0.99017
y	-23.14588	22.22214	-0.92374
z	4.74994	-5.81196	-1.06203
μ [Debye]			4.37428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13482759	Eh
Final Single Point Energy	-2093.15743783
CPCM Dielectric	-0.02574245	Eh
Nuclear Repulsion	2039.00784727	Eh
Dispersion correction	-0.022610239	Eh

Report data

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