carpropamid_CONF104_water

Title:	carpropamid_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400145
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_CONF104_water
Cl	4.293220	1.432051	1.255622
Cl	3.865243	-1.284953	0.366576
Cl	-5.974366	0.676447	1.230250
O	0.762637	-1.180785	1.080904
N	0.185737	-0.669351	-1.039544
C	1.866798	0.661942	0.042324
C	2.856538	0.864157	-1.091421
C	3.320415	0.379004	0.238769
C	1.247978	1.908525	0.662746
C	0.907463	-0.500071	0.072662
C	2.959441	0.022702	-2.333737
C	0.867760	1.780139	2.130686
C	-0.921361	-1.606586	-1.130190
C	-2.177391	-1.021567	-0.521035
C	-1.126370	-2.012806	-2.581537
C	-2.754659	0.128796	-1.053775
C	-2.783808	-1.624178	0.573001
C	-3.917811	0.658074	-0.520348
C	-3.951403	-1.109006	1.121284
C	-4.510556	0.027320	0.563888
H	3.077626	1.912104	-1.271868
H	0.365324	2.166665	0.071853
H	1.942632	2.739593	0.534628
H	2.274114	0.394931	-3.095370
H	3.968407	0.092807	-2.740065
H	2.738591	-1.028996	-2.170244
H	0.559405	2.752466	2.514941
H	0.036107	1.095021	2.287176
H	1.706626	1.438897	2.737557
H	0.318738	-0.026595	-1.807033
H	-0.646743	-2.497145	-0.562924
H	-1.942905	-2.729426	-2.656492
H	-1.371608	-1.156473	-3.211508
H	-0.227663	-2.483282	-2.980068
H	-2.299088	0.626065	-1.901902
H	-2.347829	-2.515371	1.007415
H	-4.357543	1.548407	-0.949069
H	-4.412795	-1.591955	1.971944

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	1.757626
Cl2	C8	1.755541
Cl3	C20	1.734400
O4	C10	1.225111
N5	H30	1.009883
N5	C13	1.453373
N5	C10	1.336617
C6	C7	1.518504
C6	C8	1.493870
C6	C10	1.507156
C6	C9	1.523756
C7	H21	1.086110
C7	C11	1.503990
C7	C8	1.489953
C9	H23	1.090703
C9	H22	1.093101
C9	C12	1.521807
C11	H25	1.089968
C11	H24	1.090097
C11	H26	1.087002
C12	H29	1.090154
C12	H27	1.090025
C12	H28	1.088817
C13	H31	1.091009
C13	C15	1.521003
C13	C14	1.513581
C14	C16	1.392977
C14	C17	1.388451
C15	H34	1.089885
C15	H33	1.091014
C15	H32	1.088987
C16	H35	1.083578
C16	C18	1.384775
C17	C19	1.388990
C17	H36	1.083060
C18	C20	1.387359
C18	H37	1.081600
C19	C20	1.383683
C19	H38	1.081547

Solvation input


CPCM Dielectric	-0.03997875Eh
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	-2093.12441097	Eh
Nuclear Repulsion	1991.22533677	Eh
Electronic Energy	-4084.34974774	Eh
One Electron Energy	-6834.29904987	Eh
Two Electron Energy	2749.94930213	Eh
Potential Energy	-4181.03505416	Eh
Kinetic Energy	2087.91064319	Eh
Virial Ratio	2.00249712
Dispersion correction	-0.021516394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27324	2.91523	-0.35800
y	0.16849	0.80392	0.97241
z	-17.03804	13.76923	-3.26881
μ [Debye]			8.71614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12441097	Eh
Final Single Point Energy	-2093.14592736
CPCM Dielectric	-0.03997875	Eh
Nuclear Repulsion	1991.22533677	Eh
Dispersion correction	-0.021516394	Eh

Report data

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