carpropamid_CONF57_water

Title:	carpropamid_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400119
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_CONF57_water
Cl	3.740764	1.592633	-1.571146
Cl	0.879521	1.804916	-1.260128
Cl	-5.575419	0.814994	0.642291
O	0.532580	-0.704142	1.698068
N	0.686056	-1.359938	-0.453471
C	2.377087	0.107080	0.407052
C	2.523859	1.501284	0.972446
C	2.380720	1.302139	-0.497679
C	3.592253	-0.808139	0.449631
C	1.093919	-0.660480	0.608814
C	1.494423	2.229184	1.791563
C	3.686484	-1.593265	1.749840
C	-0.484921	-2.221284	-0.432962
C	-1.752863	-1.444278	-0.157523
C	-0.568523	-2.967244	-1.756285
C	-2.595051	-1.821060	0.880255
C	-2.111862	-0.355945	-0.946727
C	-3.775576	-1.136697	1.132982
C	-3.282578	0.345212	-0.705673
C	-4.107516	-0.055272	0.334768
H	3.541967	1.722975	1.279971
H	4.493006	-0.204887	0.337331
H	3.565648	-1.490468	-0.403188
H	1.589166	1.950904	2.840421
H	1.663709	3.303563	1.718530
H	0.470892	2.030811	1.484787
H	3.677650	-0.930371	2.615867
H	2.874072	-2.310606	1.864867
H	4.618455	-2.157601	1.776146
H	1.176863	-1.244105	-1.328326
H	-0.357078	-2.955123	0.367578
H	-0.694558	-2.279401	-2.593850
H	0.332860	-3.556426	-1.928578
H	-1.417637	-3.648382	-1.748533
H	-2.330175	-2.662223	1.509502
H	-1.475357	-0.041916	-1.764322
H	-4.418787	-1.441811	1.947154
H	-3.546808	1.191661	-1.324944

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	1.756826
Cl2	C8	1.757189
Cl3	C20	1.733976
O4	C10	1.226166
N5	C10	1.335681
N5	H30	1.009792
N5	C13	1.453797
C6	C7	1.511627
C6	C8	1.498905
C6	C10	1.508767
C6	C9	1.521863
C7	H21	1.086399
C7	C8	1.490441
C7	C11	1.503506
C9	H22	1.089899
C9	H23	1.092511
C9	C12	1.521790
C11	H24	1.089275
C11	H25	1.090083
C11	H26	1.086775
C12	H29	1.089834
C12	H27	1.090646
C12	H28	1.089873
C13	C14	1.512376
C13	H31	1.093493
C13	C15	1.521391
C14	C16	1.388607
C14	C17	1.391471
C15	H33	1.090556
C15	H32	1.091113
C15	H34	1.088579
C16	H35	1.083359
C16	C18	1.387755
C17	H36	1.082689
C17	C19	1.385750
C18	H37	1.081523
C18	C20	1.384489
C19	C20	1.386877
C19	H38	1.081568

Solvation input


CPCM Dielectric	-0.03430610Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12510728	Eh
Nuclear Repulsion	2030.43645381	Eh
Electronic Energy	-4123.56156109	Eh
One Electron Energy	-6912.96585109	Eh
Two Electron Energy	2789.40429000	Eh
Potential Energy	-4181.03789123	Eh
Kinetic Energy	2087.91278395	Eh
Virial Ratio	2.00249643
Dispersion correction	-0.022322787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98546	-13.37078	1.61468
y	-19.99179	18.63448	-1.35731
z	9.35693	-10.54446	-1.18753
μ [Debye]			6.15290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12510728	Eh
Final Single Point Energy	-2093.14743007
CPCM Dielectric	-0.0343061	Eh
Nuclear Repulsion	2030.43645381	Eh
Dispersion correction	-0.022322787	Eh

Report data

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