carpropamid_CONF98_water

Title:	carpropamid_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400108
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_CONF98_water
Cl	4.312335	1.891065	0.645702
Cl	3.915205	-0.900495	1.270049
Cl	-6.137621	1.053239	-0.375587
O	0.813391	-0.598048	1.650660
N	0.229811	-1.058844	-0.486763
C	1.943485	0.566906	-0.105981
C	2.987299	0.172976	-1.135322
C	3.382103	0.443721	0.276118
C	1.309629	1.946493	-0.228947
C	0.961939	-0.437631	0.444800
C	3.117968	-1.189977	-1.758043
C	0.833549	2.544326	1.087152
C	-0.901242	-1.922190	-0.196357
C	-2.199263	-1.144738	-0.224208
C	-0.925009	-3.085121	-1.177579
C	-2.580533	-0.443988	-1.366686
C	-3.048554	-1.138607	0.874483
C	-3.785962	0.235809	-1.418743
C	-4.262074	-0.463007	0.841223
C	-4.620016	0.216003	-0.310427
H	3.234645	0.978172	-1.820781
H	0.472379	1.865622	-0.926792
H	2.025280	2.619237	-0.702679
H	4.137731	-1.334633	-2.114743
H	2.884443	-2.004857	-1.076981
H	2.455060	-1.272921	-2.619506
H	-0.015970	2.004891	1.504171
H	1.626487	2.556309	1.835419
H	0.514316	3.574749	0.930581
H	0.400213	-0.834615	-1.457045
H	-0.758771	-2.322008	0.807595
H	-1.011056	-2.738134	-2.208730
H	-0.015688	-3.680032	-1.091181
H	-1.774706	-3.734322	-0.970671
H	-1.938316	-0.426401	-2.239562
H	-2.769531	-1.674433	1.773651
H	-4.070805	0.771079	-2.314429
H	-4.913800	-0.472190	1.704295

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	1.759752
Cl2	C8	1.754712
Cl3	C20	1.734455
O4	C10	1.225520
N5	H30	1.010328
N5	C13	1.452234
N5	C10	1.337807
C6	C9	1.523205
C6	C8	1.493585
C6	C10	1.508604
C6	C7	1.517983
C7	C11	1.504160
C7	C8	1.490415
C7	H21	1.085990
C9	H23	1.090487
C9	H22	1.092939
C9	C12	1.521898
C11	H25	1.087386
C11	H24	1.089989
C11	H26	1.090158
C12	H28	1.090320
C12	H29	1.090044
C12	H27	1.089301
C13	C14	1.513296
C13	H31	1.089987
C13	C15	1.521765
C14	C17	1.388688
C14	C16	1.393439
C15	H33	1.090068
C15	H32	1.091364
C15	H34	1.089155
C16	H35	1.083819
C16	C18	1.384880
C17	H36	1.083267
C17	C19	1.389306
C18	H37	1.081621
C18	C20	1.387228
C19	C20	1.384007
C19	H38	1.081538

Solvation input


CPCM Dielectric	-0.04019617Eh
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	-2093.12380899	Eh
Nuclear Repulsion	1981.30303220	Eh
Electronic Energy	-4074.42684119	Eh
One Electron Energy	-6814.21460265	Eh
Two Electron Energy	2739.78776147	Eh
Potential Energy	-4181.02018870	Eh
Kinetic Energy	2087.89637970	Eh
Virial Ratio	2.00250368
Dispersion correction	-0.021336716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23525	1.94437	-0.29088
y	-8.40588	7.73671	-0.66917
z	-12.74957	9.56181	-3.18776
μ [Debye]			8.31218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12380899	Eh
Final Single Point Energy	-2093.14514571
CPCM Dielectric	-0.04019617	Eh
Nuclear Repulsion	1981.3030322	Eh
Dispersion correction	-0.021336716	Eh

Report data

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