carpropamid_CONF53_octanol

Title:	carpropamid_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400164
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_CONF53_octanol
Cl	4.053725	1.541509	-1.099339
Cl	1.205142	1.600138	-1.528646
Cl	-5.589363	0.840593	0.721891
O	0.541506	-0.883467	1.798129
N	0.659791	-1.326852	-0.403570
C	2.335332	0.111089	0.617817
C	2.256921	1.555838	1.058736
C	2.480425	1.226883	-0.377157
C	3.559918	-0.695028	1.028304
C	1.081450	-0.725001	0.712130
C	0.992844	2.216990	1.535434
C	3.898685	-1.843796	0.090640
C	-0.508056	-2.191308	-0.423761
C	-1.774322	-1.418011	-0.124225
C	-0.585125	-2.888668	-1.774355
C	-2.644698	-1.843925	0.870108
C	-2.100515	-0.276726	-0.850420
C	-3.822315	-1.159499	1.136588
C	-3.268019	0.424045	-0.595024
C	-4.123409	-0.027942	0.398390
H	3.146129	1.907025	1.574321
H	3.375529	-1.077284	2.035517
H	4.415341	-0.024483	1.117324
H	1.046380	3.291723	1.357745
H	0.093400	1.845252	1.049410
H	0.875778	2.064462	2.607745
H	3.132706	-2.619931	0.093827
H	4.029112	-1.503003	-0.937168
H	4.833294	-2.313792	0.399608
H	1.153190	-1.164460	-1.268309
H	-0.384963	-2.955296	0.349321
H	-0.698868	-2.173625	-2.590795
H	0.314428	-3.478691	-1.957495
H	-1.438607	-3.564714	-1.798519
H	-2.405476	-2.722871	1.456592
H	-1.439140	0.082161	-1.629018
H	-4.486823	-1.503877	1.917628
H	-3.504871	1.311071	-1.166881

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	1.759491
Cl2	C8	1.758293
Cl3	C20	1.734366
O4	C10	1.223129
N5	H30	1.008755
N5	C10	1.335967
N5	C13	1.453120
C6	C8	1.502006
C6	C7	1.512567
C6	C9	1.522477
C6	C10	1.510020
C7	C8	1.489951
C7	C11	1.504079
C7	H21	1.086209
C9	H23	1.090552
C9	H22	1.092976
C9	C12	1.521067
C11	H24	1.090638
C11	H26	1.089413
C11	H25	1.087846
C12	H29	1.090803
C12	H28	1.090661
C12	H27	1.090468
C13	C14	1.513651
C13	H31	1.093840
C13	C15	1.521958
C14	C17	1.391507
C14	C16	1.388400
C15	H33	1.091267
C15	H32	1.091237
C15	H34	1.089061
C16	H35	1.083391
C16	C18	1.387888
C17	H36	1.082789
C17	C19	1.385414
C18	C20	1.384202
C18	H37	1.081753
C19	C20	1.386671
C19	H38	1.081635

Solvation input


CPCM Dielectric	-0.02620108Eh
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	-2093.13622344	Eh
Nuclear Repulsion	2032.82186580	Eh
Electronic Energy	-4125.95808924	Eh
One Electron Energy	-6917.37315423	Eh
Two Electron Energy	2791.41506499	Eh
Potential Energy	-4181.03516411	Eh
Kinetic Energy	2087.89894066	Eh
Virial Ratio	2.00250840
Dispersion correction	-0.022799482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08715	-10.87408	1.21307
y	-19.18783	18.16213	-1.02570
z	5.11512	-6.14336	-1.02825
μ [Debye]			4.80989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13622344	Eh
Final Single Point Energy	-2093.15902292
CPCM Dielectric	-0.02620108	Eh
Nuclear Repulsion	2032.8218658	Eh
Dispersion correction	-0.022799482	Eh

Report data

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