carpropamid_CONF20_octanol

Title:	carpropamid_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400179
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_CONF20_octanol
Cl	3.293249	1.851052	-1.675810
Cl	0.613448	1.779414	-0.589326
Cl	-5.338330	1.006349	0.360060
O	0.980261	-1.042354	1.810926
N	0.804395	-1.515183	-0.388344
C	2.551680	-0.033791	0.301074
C	2.815833	1.258901	1.042431
C	2.285888	1.290640	-0.348833
C	3.753066	-0.862960	-0.122848
C	1.357070	-0.887497	0.659336
C	2.049947	1.788828	2.223375
C	4.189212	-1.838034	0.961336
C	-0.375691	-2.355785	-0.271193
C	-1.626382	-1.515811	-0.119180
C	-0.449228	-3.293918	-1.466060
C	-2.363954	-1.554791	1.056725
C	-2.052976	-0.676011	-1.145187
C	-3.509074	-0.785613	1.213926
C	-3.192768	0.098778	-1.007900
C	-3.912199	0.037222	0.176974
H	3.876636	1.488655	1.096585
H	4.582662	-0.195155	-0.356698
H	3.524173	-1.404256	-1.044751
H	2.434467	1.349100	3.143179
H	2.190210	2.868402	2.290665
H	0.982724	1.591890	2.180986
H	5.115704	-2.333161	0.669823
H	4.372691	-1.327185	1.907782
H	3.449286	-2.619257	1.140060
H	1.119342	-1.279913	-1.318646
H	-0.260827	-2.961272	0.629793
H	0.434109	-3.932045	-1.509600
H	-1.324640	-3.937146	-1.386319
H	-0.520850	-2.749543	-2.409460
H	-2.047109	-2.197466	1.869178
H	-1.494681	-0.616510	-2.071742
H	-4.072227	-0.827477	2.136498
H	-3.514612	0.743053	-1.815352

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	1.757756
Cl2	C8	1.758918
Cl3	C20	1.733948
O4	C10	1.221526
N5	C13	1.453595
N5	C10	1.340549
N5	H30	1.009953
C6	C8	1.499047
C6	C7	1.513420
C6	C10	1.511376
C6	C9	1.520052
C7	C8	1.489115
C7	H21	1.086749
C7	C11	1.504006
C9	H22	1.090357
C9	H23	1.093297
C9	C12	1.521988
C11	H26	1.086069
C11	H25	1.090725
C11	H24	1.089613
C12	H28	1.091051
C12	H29	1.090753
C12	H27	1.090192
C13	C14	1.514230
C13	H31	1.091597
C13	C15	1.520924
C14	C16	1.388627
C14	C17	1.392816
C15	H32	1.090590
C15	H34	1.091548
C15	H33	1.089242
C16	H35	1.083283
C16	C18	1.388397
C17	H36	1.083392
C17	C19	1.385017
C18	C20	1.383776
C18	H37	1.081681
C19	H38	1.081967
C19	C20	1.387551

Solvation input


CPCM Dielectric	-0.02727892Eh
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	-2093.13695520	Eh
Nuclear Repulsion	2036.51910318	Eh
Electronic Energy	-4129.65605838	Eh
One Electron Energy	-6925.00418097	Eh
Two Electron Energy	2795.34812259	Eh
Potential Energy	-4181.03087644	Eh
Kinetic Energy	2087.89392124	Eh
Virial Ratio	2.00251116
Dispersion correction	-0.022331495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10451	-17.66392	1.44059
y	-23.29665	22.02687	-1.26977
z	7.45097	-8.66953	-1.21856
μ [Debye]			5.78086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1369552	Eh
Final Single Point Energy	-2093.1592867
CPCM Dielectric	-0.02727892	Eh
Nuclear Repulsion	2036.51910318	Eh
Dispersion correction	-0.022331495	Eh

Report data

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