carpropamid_CONF45_water

Title:	carpropamid_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400125
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_CONF45_water
Cl	3.342291	1.930798	-1.431239
Cl	0.552417	1.752576	-0.698109
Cl	-5.291965	1.034814	0.484908
O	0.797674	-1.175658	1.716001
N	0.786443	-1.504487	-0.516414
C	2.430921	-0.019121	0.397864
C	2.545206	1.264053	1.190903
C	2.194409	1.308560	-0.256676
C	3.709259	-0.788757	0.108164
C	1.246224	-0.931819	0.601424
C	1.605228	1.731539	2.267778
C	4.051869	-1.777475	1.212006
C	-0.406151	-2.338519	-0.540412
C	-1.645647	-1.504882	-0.295099
C	-0.462405	-3.093919	-1.858606
C	-2.048143	-0.537637	-1.212439
C	-2.388377	-1.669430	0.866359
C	-3.167767	0.244117	-0.981547
C	-3.514408	-0.896432	1.115976
C	-3.892082	0.056354	0.186179
H	3.578450	1.535847	1.389316
H	4.531589	-0.082315	0.000130
H	3.617021	-1.307434	-0.848386
H	1.685724	2.813453	2.373580
H	0.563286	1.491176	2.076369
H	1.881783	1.286053	3.222395
H	3.323007	-2.584051	1.289469
H	5.019964	-2.235768	1.013833
H	4.112189	-1.283255	2.181787
H	1.152603	-1.189767	-1.404146
H	-0.320252	-3.068065	0.267189
H	-0.507231	-2.417457	-2.713338
H	0.414187	-3.730844	-1.975756
H	-1.345597	-3.729685	-1.887471
H	-1.484312	-0.381047	-2.123540
H	-2.091230	-2.414178	1.594448
H	-3.469516	0.990376	-1.704033
H	-4.079922	-1.034765	2.027242

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	1.756249
Cl2	C8	1.757314
Cl3	C20	1.733867
O4	C10	1.225943
N5	C10	1.337501
N5	H30	1.010539
N5	C13	1.455495
C6	C7	1.512781
C6	C8	1.499032
C6	C10	1.509292
C6	C9	1.520005
C7	H21	1.086661
C7	C8	1.490142
C7	C11	1.503915
C9	H22	1.089476
C9	H23	1.092026
C9	C12	1.520990
C11	H24	1.090051
C11	H26	1.089144
C11	H25	1.086303
C12	H28	1.089272
C12	H29	1.090123
C12	H27	1.089865
C13	C14	1.513763
C13	H31	1.091712
C13	C15	1.520338
C14	C17	1.388419
C14	C16	1.392508
C15	H33	1.089867
C15	H32	1.090952
C15	H34	1.088604
C16	H35	1.082835
C16	C18	1.384922
C17	H36	1.083079
C17	C19	1.388445
C18	H37	1.081638
C18	C20	1.386893
C19	H38	1.081364
C19	C20	1.383821

Solvation input


CPCM Dielectric	-0.03320223Eh
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	-2093.12498034	Eh
Nuclear Repulsion	2047.16429832	Eh
Electronic Energy	-4140.28927866	Eh
One Electron Energy	-6946.39852423	Eh
Two Electron Energy	2806.10924557	Eh
Potential Energy	-4181.04637796	Eh
Kinetic Energy	2087.92139762	Eh
Virial Ratio	2.00249223
Dispersion correction	-0.022651819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67692	-16.15547	1.52146
y	-22.71934	21.60408	-1.11527
z	6.69828	-8.08676	-1.38848
μ [Debye]			5.95373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12498034	Eh
Final Single Point Energy	-2093.14763216
CPCM Dielectric	-0.03320223	Eh
Nuclear Repulsion	2047.16429832	Eh
Dispersion correction	-0.022651819	Eh

Report data

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