carpropamid_CONF15_octanol

Title:	carpropamid_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400182
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_CONF15_octanol
Cl	3.722516	1.691657	-1.278340
Cl	0.842312	1.641212	-1.017116
Cl	-5.448059	0.954937	0.405345
O	0.844160	-1.105126	1.944892
N	0.748440	-1.461953	-0.279641
C	2.471849	-0.009981	0.600621
C	2.482703	1.368234	1.225500
C	2.370751	1.220699	-0.253208
C	3.771150	-0.805450	0.630516
C	1.261803	-0.889102	0.816035
C	1.374980	1.941833	2.065171
C	3.951475	-1.785752	-0.518454
C	-0.425483	-2.319762	-0.238161
C	-1.687750	-1.496764	-0.082083
C	-0.452541	-3.202893	-1.476049
C	-2.424714	-1.551342	1.095008
C	-2.126124	-0.655862	-1.102738
C	-3.582182	-0.801446	1.255790
C	-3.278958	0.099619	-0.961689
C	-3.999878	0.018491	0.221696
H	3.469433	1.679970	1.556208
H	3.807029	-1.337666	1.585305
H	4.608228	-0.106216	0.652004
H	1.506203	1.644574	3.105206
H	1.411484	3.031154	2.026716
H	0.380048	1.630914	1.755201
H	4.954134	-2.213734	-0.487504
H	3.246530	-2.614791	-0.470082
H	3.834955	-1.299330	-1.487908
H	1.113743	-1.207367	-1.185572
H	-0.331270	-2.965598	0.636881
H	-0.509377	-2.620007	-2.397074
H	0.441714	-3.825434	-1.524877
H	-1.318207	-3.863319	-1.447109
H	-2.099241	-2.194043	1.904386
H	-1.569595	-0.583205	-2.029742
H	-4.145612	-0.856893	2.177988
H	-3.611618	0.742124	-1.766402

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	1.760672
Cl2	C8	1.759691
Cl3	C20	1.734326
O4	C10	1.222870
N5	C13	1.454528
N5	C10	1.338733
N5	H30	1.009441
C6	C7	1.513297
C6	C8	1.501272
C6	C9	1.523761
C6	C10	1.511115
C7	H21	1.086362
C7	C8	1.490261
C7	C11	1.503700
C9	H23	1.090912
C9	H22	1.093692
C9	C12	1.521066
C11	H25	1.090611
C11	H24	1.089612
C11	H26	1.087493
C12	H28	1.089308
C12	H27	1.090620
C12	H29	1.090882
C13	C14	1.514927
C13	H31	1.091640
C13	C15	1.520861
C14	C16	1.389834
C14	C17	1.393207
C15	H33	1.090703
C15	H32	1.091455
C15	H34	1.089210
C16	H35	1.083554
C16	C18	1.388498
C17	H36	1.083670
C17	C19	1.385522
C18	C20	1.384239
C18	H37	1.082117
C19	C20	1.388059
C19	H38	1.082145

Solvation input


CPCM Dielectric	-0.02564023Eh
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	-2093.13572858	Eh
Nuclear Repulsion	2037.53902870	Eh
Electronic Energy	-4130.67475728	Eh
One Electron Energy	-6926.83338221	Eh
Two Electron Energy	2796.15862493	Eh
Potential Energy	-4181.00631551	Eh
Kinetic Energy	2087.87058693	Eh
Virial Ratio	2.00252178
Dispersion correction	-0.022684222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27970	-14.05128	1.22842
y	-21.31395	20.25097	-1.06298
z	4.92270	-5.98131	-1.05861
μ [Debye]			4.92848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13572858	Eh
Final Single Point Energy	-2093.1584128
CPCM Dielectric	-0.02564023	Eh
Nuclear Repulsion	2037.5390287	Eh
Dispersion correction	-0.022684222	Eh

Report data

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