carpropamid_CONF87_water

Title:	carpropamid_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400112
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_CONF87_water
Cl	4.388994	0.783952	1.645373
Cl	3.823901	-1.248886	-0.327142
Cl	-5.753329	0.024748	1.934230
O	0.766002	-1.520742	0.826583
N	0.191365	-0.384872	-1.036963
C	1.842478	0.562154	0.449210
C	2.708264	1.296840	-0.559814
C	3.306848	0.284677	0.355373
C	1.306295	1.355547	1.631904
C	0.898858	-0.555555	0.082815
C	2.704573	1.134588	-2.055940
C	-0.070719	1.946912	1.361708
C	-0.913963	-1.251260	-1.417817
C	-2.138374	-0.939397	-0.585063
C	-1.173611	-1.109671	-2.908767
C	-2.752688	0.307681	-0.671022
C	-2.655815	-1.877681	0.298026
C	-3.862575	0.612087	0.099048
C	-3.769334	-1.591916	1.077384
C	-4.362120	-0.346251	0.969136
H	2.906763	2.320536	-0.255135
H	2.002156	2.162018	1.862938
H	1.271388	0.707915	2.510859
H	1.920334	1.749578	-2.498656
H	3.655608	1.481892	-2.459752
H	2.558063	0.110166	-2.388303
H	-0.347998	2.631783	2.163428
H	-0.089963	2.509215	0.426337
H	-0.846235	1.182157	1.310534
H	0.281634	0.490648	-1.531869
H	-0.613375	-2.280921	-1.217668
H	-1.417976	-0.081479	-3.180752
H	-0.298130	-1.413661	-3.482338
H	-2.008092	-1.743107	-3.206043
H	-2.362486	1.063873	-1.341983
H	-2.191119	-2.852361	0.382297
H	-4.328750	1.585020	0.022455
H	-4.161199	-2.333665	1.760001

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	1.756250
Cl2	C8	1.756413
Cl3	C20	1.733352
O4	C10	1.225735
N5	C10	1.335508
N5	H30	1.009760
N5	C13	1.455138
C6	C10	1.507958
C6	C8	1.493378
C6	C9	1.521752
C6	C7	1.519039
C7	H21	1.086363
C7	C11	1.504903
C7	C8	1.490082
C9	H22	1.089952
C9	C12	1.522789
C9	H23	1.092340
C11	H24	1.090523
C11	H25	1.090024
C11	H26	1.086909
C12	H28	1.091547
C12	H29	1.090364
C12	H27	1.090269
C13	C14	1.513248
C13	H31	1.091153
C13	C15	1.519999
C14	C16	1.392830
C14	C17	1.388513
C15	H34	1.089024
C15	H33	1.089890
C15	H32	1.091269
C16	C18	1.384745
C16	H35	1.083639
C17	H36	1.083072
C17	C19	1.388879
C18	C20	1.387447
C18	H37	1.081566
C19	H38	1.081534
C19	C20	1.383761

Solvation input


CPCM Dielectric	-0.03976477Eh
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	-2093.12487607	Eh
Nuclear Repulsion	2006.30894597	Eh
Electronic Energy	-4099.43382204	Eh
One Electron Energy	-6864.28755045	Eh
Two Electron Energy	2764.85372841	Eh
Potential Energy	-4181.03789140	Eh
Kinetic Energy	2087.91301533	Eh
Virial Ratio	2.00249621
Dispersion correction	-0.022663393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75072	6.25602	-0.49470
y	8.94605	-6.86305	2.08300
z	-17.88510	15.24266	-2.64244
μ [Debye]			8.64439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12487607	Eh
Final Single Point Energy	-2093.14753947
CPCM Dielectric	-0.03976477	Eh
Nuclear Repulsion	2006.30894597	Eh
Dispersion correction	-0.022663393	Eh

Report data

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