carpropamid_CONF45_octanol

Title:	carpropamid_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400169
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_CONF45_octanol
Cl	3.471622	1.881782	-1.460282
Cl	0.675276	1.842635	-0.728384
Cl	-5.482089	0.818408	0.445349
O	0.769490	-1.061649	1.714649
N	0.766216	-1.417740	-0.512362
C	2.466974	0.001322	0.395168
C	2.642717	1.287838	1.170477
C	2.294784	1.329295	-0.277891
C	3.706326	-0.835135	0.118097
C	1.237888	-0.851278	0.605965
C	1.726948	1.811461	2.242320
C	4.001480	-1.820939	1.239290
C	-0.403657	-2.278921	-0.526000
C	-1.672389	-1.490312	-0.279159
C	-0.447654	-3.037365	-1.844222
C	-2.083257	-0.499789	-1.167115
C	-2.452228	-1.742299	0.841654
C	-3.250348	0.214381	-0.951065
C	-3.625749	-1.038517	1.075360
C	-4.015687	-0.065677	0.171600
H	3.687873	1.514537	1.364389
H	4.563257	-0.172318	-0.005049
H	3.587240	-1.367456	-0.829301
H	1.850427	2.891624	2.329585
H	0.675220	1.608108	2.061083
H	1.990624	1.370980	3.203507
H	3.237685	-2.594450	1.327103
H	4.949640	-2.325811	1.052481
H	4.081249	-1.316583	2.203475
H	1.170418	-1.154501	-1.399273
H	-0.293925	-3.005911	0.282330
H	-0.529986	-2.362759	-2.698433
H	0.452226	-3.640282	-1.972662
H	-1.306049	-3.707364	-1.864690
H	-1.490721	-0.272357	-2.044912
H	-2.146409	-2.502688	1.550141
H	-3.557928	0.979448	-1.651488
H	-4.220652	-1.246890	1.954490

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	1.757338
Cl2	C8	1.757631
Cl3	C20	1.734036
O4	C10	1.221815
N5	C10	1.339406
N5	H30	1.009597
N5	C13	1.452729
C6	C7	1.512320
C6	C8	1.498723
C6	C10	1.510634
C6	C9	1.520665
C7	H21	1.086897
C7	C8	1.490150
C7	C11	1.503882
C9	H22	1.090331
C9	H23	1.093211
C9	C12	1.521841
C11	H24	1.090694
C11	H26	1.089692
C11	H25	1.086430
C12	H28	1.090321
C12	H29	1.091050
C12	H27	1.090602
C13	C14	1.514106
C13	H31	1.092682
C13	C15	1.521474
C14	C17	1.388477
C14	C16	1.392269
C15	H33	1.090775
C15	H32	1.091581
C15	H34	1.089110
C16	H35	1.083214
C16	C18	1.385214
C17	H36	1.083361
C17	C19	1.388193
C18	H37	1.081908
C18	C20	1.387283
C19	H38	1.081757
C19	C20	1.383926

Solvation input


CPCM Dielectric	-0.02738566Eh
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	-2093.13702472	Eh
Nuclear Repulsion	2034.33614794	Eh
Electronic Energy	-4127.47317266	Eh
One Electron Energy	-6920.64675720	Eh
Two Electron Energy	2793.17358454	Eh
Potential Energy	-4181.03821272	Eh
Kinetic Energy	2087.90118800	Eh
Virial Ratio	2.00250770
Dispersion correction	-0.022328935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70420	-16.18749	1.51671
y	-22.29724	21.14095	-1.15629
z	7.03401	-8.24639	-1.21238
μ [Debye]			5.74427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13702472	Eh
Final Single Point Energy	-2093.15935365
CPCM Dielectric	-0.02738566	Eh
Nuclear Repulsion	2034.33614794	Eh
Dispersion correction	-0.022328935	Eh

Report data

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