carpropamid_CONF42_octanol

Title:	carpropamid_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400171
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_CONF42_octanol
Cl	2.897555	2.220115	-1.309187
Cl	0.505318	1.815262	0.262282
Cl	-5.412478	1.090205	-0.420265
O	1.374896	-1.397968	1.916608
N	0.739593	-1.436621	-0.255899
C	2.589179	-0.054239	0.343772
C	3.003179	1.072339	1.263351
C	2.188716	1.361090	0.049965
C	3.666967	-0.727695	-0.490716
C	1.497323	-1.011208	0.764336
C	2.504271	1.314647	2.661763
C	4.326619	-1.883049	0.245646
C	-0.428632	-2.287536	-0.113439
C	-1.689048	-1.452573	-0.193408
C	-0.395868	-3.402300	-1.148139
C	-2.043112	-0.809485	-1.377380
C	-2.502444	-1.286473	0.919773
C	-3.182725	-0.026718	-1.454454
C	-3.650285	-0.506344	0.862309
C	-3.980011	0.116568	-0.328624
H	4.050368	1.337216	1.142895
H	4.427408	0.008444	-0.753234
H	3.239589	-1.077641	-1.434289
H	1.448629	1.097329	2.796976
H	3.063886	0.700918	3.367368
H	2.669776	2.358876	2.929620
H	4.745153	-1.559998	1.200121
H	3.633440	-2.702216	0.442800
H	5.143314	-2.290711	-0.351159
H	0.886411	-1.012599	-1.161278
H	-0.376178	-2.736880	0.877999
H	-0.388827	-3.013846	-2.168054
H	0.495387	-4.016456	-1.015613
H	-1.268331	-4.046945	-1.042424
H	-1.427362	-0.912424	-2.263356
H	-2.244220	-1.770681	1.853938
H	-3.443078	0.464713	-2.382389
H	-4.272654	-0.389423	1.739369

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	1.757177
Cl2	C8	1.756468
Cl3	C20	1.734453
O4	C10	1.221598
N5	H30	1.010476
N5	C13	1.452274
N5	C10	1.340153
C6	C10	1.511560
C6	C9	1.520375
C6	C7	1.512018
C6	C8	1.499950
C7	C11	1.504386
C7	H21	1.086864
C7	C8	1.489642
C9	H22	1.090453
C9	C12	1.520596
C9	H23	1.093364
C11	H26	1.090667
C11	H24	1.086227
C11	H25	1.089821
C12	H29	1.090576
C12	H28	1.091055
C12	H27	1.091126
C13	H31	1.089776
C13	C14	1.514004
C13	C15	1.521307
C14	C17	1.388659
C14	C16	1.393095
C15	H32	1.091409
C15	H34	1.089924
C15	H33	1.090452
C16	H35	1.083835
C16	C18	1.384696
C17	C19	1.389044
C17	H36	1.083421
C18	H37	1.081828
C18	C20	1.386971
C19	C20	1.383857
C19	H38	1.081780

Solvation input


CPCM Dielectric	-0.02712692Eh
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	-2093.13619181	Eh
Nuclear Repulsion	2027.32452544	Eh
Electronic Energy	-4120.46071725	Eh
One Electron Energy	-6906.33478129	Eh
Two Electron Energy	2785.87406405	Eh
Potential Energy	-4181.03718773	Eh
Kinetic Energy	2087.90099592	Eh
Virial Ratio	2.00250740
Dispersion correction	-0.021951531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.67009	-20.51828	1.15181
y	-25.43076	24.42811	-1.00266
z	5.42819	-6.71133	-1.28314
μ [Debye]			5.06987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13619181	Eh
Final Single Point Energy	-2093.15814334
CPCM Dielectric	-0.02712692	Eh
Nuclear Repulsion	2027.32452544	Eh
Dispersion correction	-0.021951531	Eh

Report data

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