carpropamid_CONF41_octanol

Title:	carpropamid_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400172
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_CONF41_octanol
Cl	3.276966	1.843604	-1.616034
Cl	0.516215	1.682626	-0.777068
Cl	-5.232006	1.149587	0.417064
O	0.884683	-1.083890	1.812175
N	0.778086	-1.541177	-0.395718
C	2.450960	0.000186	0.361819
C	2.578239	1.330521	1.069924
C	2.176952	1.282765	-0.364828
C	3.723720	-0.779592	0.073698
C	1.279959	-0.902249	0.670411
C	1.668710	1.847257	2.150877
C	4.122488	-1.687830	1.227779
C	-0.404685	-2.385021	-0.320376
C	-1.647048	-1.533445	-0.156725
C	-0.459888	-3.288195	-1.542111
C	-2.342953	-1.525576	1.045433
C	-2.086651	-0.702683	-1.184516
C	-3.451282	-0.710197	1.231244
C	-3.191397	0.116443	-1.019618
C	-3.861775	0.109872	0.194934
H	3.613591	1.627426	1.215620
H	4.535001	-0.077260	-0.120290
H	3.595920	-1.365826	-0.840136
H	0.624740	1.579610	2.013617
H	1.985917	1.462800	3.119822
H	1.733584	2.935264	2.190597
H	5.085045	-2.155250	1.019004
H	4.223244	-1.128686	2.159390
H	3.404403	-2.491563	1.394373
H	1.105898	-1.279462	-1.314486
H	-0.304887	-3.016201	0.564710
H	-0.518248	-2.719520	-2.471844
H	0.425796	-3.922705	-1.590366
H	-1.334334	-3.935814	-1.492773
H	-2.019162	-2.162857	1.859233
H	-1.563352	-0.678905	-2.132716
H	-3.977044	-0.712902	2.176627
H	-3.519733	0.756919	-1.827393

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	1.757865
Cl2	C8	1.757236
Cl3	C20	1.734325
O4	C10	1.221827
N5	C10	1.340424
N5	H30	1.009995
N5	C13	1.454887
C6	C7	1.512417
C6	C8	1.499368
C6	C10	1.510252
C6	C9	1.520193
C7	H21	1.086892
C7	C8	1.490579
C7	C11	1.504234
C9	H22	1.090449
C9	H23	1.093204
C9	C12	1.521780
C11	H26	1.090663
C11	H25	1.089625
C11	H24	1.086438
C12	H27	1.090222
C12	H28	1.091189
C12	H29	1.090590
C13	C14	1.515067
C13	H31	1.091662
C13	C15	1.520331
C14	C16	1.389075
C14	C17	1.392756
C15	H33	1.090581
C15	H32	1.091421
C15	H34	1.089266
C16	H35	1.083161
C16	C18	1.388439
C17	H36	1.083278
C17	C19	1.385143
C18	H37	1.081750
C18	C20	1.383819
C19	H38	1.081903
C19	C20	1.387295

Solvation input


CPCM Dielectric	-0.02657285Eh
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	-2093.13640301	Eh
Nuclear Repulsion	2047.51080994	Eh
Electronic Energy	-4140.64721295	Eh
One Electron Energy	-6946.99569562	Eh
Two Electron Energy	2806.34848268	Eh
Potential Energy	-4181.03479216	Eh
Kinetic Energy	2087.89838915	Eh
Virial Ratio	2.00250875
Dispersion correction	-0.022648994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06707	-16.68206	1.38501
y	-22.64723	21.46617	-1.18106
z	8.20839	-9.36943	-1.16104
μ [Debye]			5.48768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13640301	Eh
Final Single Point Energy	-2093.159052
CPCM Dielectric	-0.02657285	Eh
Nuclear Repulsion	2047.51080994	Eh
Dispersion correction	-0.022648994	Eh

Report data

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