carpropamid_CONF1_octanol

Title:	carpropamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400193
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_CONF1_octanol
Cl	3.344113	1.913253	-1.219164
Cl	0.535369	1.639500	-0.595147
Cl	-5.283725	1.205649	-0.012251
O	1.073964	-1.353408	2.033665
N	0.732981	-1.510708	-0.195623
C	2.460996	-0.037732	0.620769
C	2.474525	1.272901	1.377145
C	2.173319	1.257143	-0.081987
C	3.795703	-0.738202	0.407535
C	1.338097	-1.012276	0.889353
C	1.458617	1.686268	2.406345
C	3.877376	-1.608967	-0.837491
C	-0.435101	-2.378336	-0.145274
C	-1.689217	-1.526312	-0.135074
C	-0.372696	-3.384720	-1.282395
C	-2.272854	-1.169882	1.076931
C	-2.240730	-1.021501	-1.308838
C	-3.375793	-0.330065	1.125785
C	-3.345888	-0.184847	-1.280434
C	-3.903245	0.157326	-0.058355
H	3.477221	1.621048	1.609249
H	3.992393	-1.341227	1.297947
H	4.584916	0.014343	0.380054
H	1.741801	1.298923	3.384720
H	1.430447	2.774331	2.477015
H	0.450048	1.340499	2.192387
H	4.896987	-1.973101	-0.968595
H	3.229855	-2.482820	-0.775791
H	3.611688	-1.054239	-1.738470
H	0.978511	-1.135385	-1.100318
H	-0.388291	-2.925685	0.796460
H	-0.305356	-2.904274	-2.259865
H	0.500340	-4.027462	-1.168104
H	-1.258805	-4.018875	-1.281464
H	-1.863515	-1.549137	2.005114
H	-1.813901	-1.273942	-2.271504
H	-3.814326	-0.062711	2.077908
H	-3.763821	0.194864	-2.203248

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	1.759094
Cl2	C8	1.758525
Cl3	C20	1.734022
O4	C10	1.222942
N5	C10	1.338571
N5	H30	1.009765
N5	C13	1.455929
C6	C7	1.513290
C6	C8	1.501108
C6	C9	1.522357
C6	C10	1.510886
C7	H21	1.086498
C7	C8	1.489980
C7	C11	1.504059
C9	H22	1.093234
C9	C12	1.521510
C9	H23	1.090842
C11	H24	1.089700
C11	H25	1.090719
C11	H26	1.087449
C12	H28	1.089362
C12	H27	1.090591
C12	H29	1.090906
C13	H31	1.090250
C13	C14	1.516198
C13	C15	1.519785
C14	C16	1.391629
C14	C17	1.391662
C15	H33	1.090125
C15	H32	1.091243
C15	H34	1.089653
C16	C18	1.387139
C16	H35	1.083013
C17	C19	1.386424
C17	H36	1.082883
C18	C20	1.384898
C18	H37	1.081817
C19	C20	1.386076
C19	H38	1.081866

Solvation input


CPCM Dielectric	-0.02455300Eh
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	-2093.13480883	Eh
Nuclear Repulsion	2048.14237543	Eh
Electronic Energy	-4141.27718426	Eh
One Electron Energy	-6947.93095160	Eh
Two Electron Energy	2806.65376734	Eh
Potential Energy	-4181.02492081	Eh
Kinetic Energy	2087.89011198	Eh
Virial Ratio	2.00251196
Dispersion correction	-0.022937096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89850	-15.81653	1.08197
y	-22.83432	21.88664	-0.94768
z	4.75044	-5.81073	-1.06029
μ [Debye]			4.54192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13480883	Eh
Final Single Point Energy	-2093.15774593
CPCM Dielectric	-0.024553	Eh
Nuclear Repulsion	2048.14237543	Eh
Dispersion correction	-0.022937096	Eh

Report data

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