carpropamid_CONF59_water

Title:	carpropamid_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400117
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_CONF59_water
Cl	2.874705	2.570012	-0.870203
Cl	1.141660	2.078694	1.390694
Cl	-5.811930	0.464563	-1.619332
O	1.802780	-1.589680	1.867519
N	0.451231	-0.926339	0.184345
C	2.654931	-0.002296	0.281121
C	3.596623	0.770115	1.178312
C	2.503298	1.478356	0.455438
C	3.215476	-0.560492	-1.017598
C	1.595323	-0.902183	0.873239
C	3.668061	0.695390	2.678676
C	3.811812	-1.948872	-0.836574
C	-0.658085	-1.817974	0.499916
C	-1.941863	-1.230948	-0.034736
C	-0.417887	-3.227644	-0.032770
C	-2.125005	-1.031714	-1.401386
C	-2.976710	-0.895923	0.829953
C	-3.307879	-0.505785	-1.895350
C	-4.172361	-0.377219	0.353103
C	-4.325068	-0.184444	-1.009376
H	4.571588	0.913972	0.720604
H	3.988957	0.111752	-1.389161
H	2.431869	-0.581430	-1.779179
H	2.699796	0.589326	3.159542
H	4.287080	-0.148632	2.980554
H	4.136497	1.601602	3.063665
H	4.569368	-1.955147	-0.051392
H	3.059447	-2.697188	-0.583950
H	4.290457	-2.273348	-1.760536
H	0.376788	-0.346105	-0.639309
H	-0.738708	-1.867398	1.587118
H	-0.331102	-3.234674	-1.119698
H	0.495691	-3.651518	0.384390
H	-1.245513	-3.880404	0.245165
H	-1.340796	-1.288883	-2.103956
H	-2.856618	-1.043609	1.896075
H	-3.433266	-0.353801	-2.958725
H	-4.968856	-0.126041	1.040121

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	1.756980
Cl2	C8	1.757603
Cl3	C20	1.733209
O4	C10	1.226492
N5	H30	1.010257
N5	C13	1.457800
N5	C10	1.335704
C6	C7	1.512731
C6	C8	1.498569
C6	C10	1.511016
C6	C9	1.520679
C7	C11	1.503921
C7	C8	1.489803
C7	H21	1.086622
C9	C12	1.521836
C9	H23	1.092924
C9	H22	1.090066
C11	H26	1.090353
C11	H24	1.086287
C11	H25	1.089352
C12	H28	1.090802
C12	H29	1.089996
C12	H27	1.091073
C13	H31	1.091307
C13	C15	1.525981
C13	C14	1.509483
C14	C16	1.393186
C14	C17	1.389546
C15	H34	1.090096
C15	H32	1.090410
C15	H33	1.090099
C16	C18	1.385566
C16	H35	1.083847
C17	C19	1.387812
C17	H36	1.082982
C18	H37	1.081475
C18	C20	1.386681
C19	H38	1.081429
C19	C20	1.384497

Solvation input


CPCM Dielectric	-0.03277057Eh
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	-2093.12457920	Eh
Nuclear Repulsion	1984.61109265	Eh
Electronic Energy	-4077.73567185	Eh
One Electron Energy	-6820.50673379	Eh
Two Electron Energy	2742.77106194	Eh
Potential Energy	-4181.01237819	Eh
Kinetic Energy	2087.88779899	Eh
Virial Ratio	2.00250817
Dispersion correction	-0.021218955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99885	-20.41858	0.58027
y	-26.08303	25.50451	-0.57852
z	3.74787	-5.03457	-1.28670
μ [Debye]			3.87738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1245792	Eh
Final Single Point Energy	-2093.14579816
CPCM Dielectric	-0.03277057	Eh
Nuclear Repulsion	1984.61109265	Eh
Dispersion correction	-0.021218955	Eh

Report data

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