carpropamid_CONF60_water

Title:	carpropamid_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400116
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_CONF60_water
Cl	2.820628	2.581578	-0.935271
Cl	1.172377	2.039309	1.377254
Cl	-5.860397	0.490618	-1.430487
O	1.868923	-1.623922	1.774895
N	0.455113	-0.939673	0.153143
C	2.656963	-0.012106	0.180571
C	3.625749	0.752540	1.054214
C	2.503248	1.465423	0.383776
C	3.173133	-0.549819	-1.144768
C	1.623574	-0.922589	0.798782
C	3.753771	0.653617	2.549286
C	3.798652	-1.928994	-0.996604
C	-0.650610	-1.814173	0.520663
C	-1.946707	-1.218663	0.026602
C	-0.447673	-3.233336	-0.000378
C	-2.940142	-0.853479	0.926621
C	-2.182596	-1.040660	-1.334876
C	-4.149002	-0.330164	0.489456
C	-3.379342	-0.510593	-1.789702
C	-4.355678	-0.162131	-0.868932
H	4.582236	0.909675	0.563162
H	3.918818	0.139140	-1.541898
H	2.359547	-0.579365	-1.873841
H	4.389194	-0.191015	2.812805
H	4.230374	1.556580	2.931394
H	2.805261	0.532386	3.064694
H	3.066638	-2.690846	-0.724496
H	4.250712	-2.239261	-1.938572
H	4.582557	-1.928676	-0.237924
H	0.345933	-0.339891	-0.652245
H	-0.691685	-1.848112	1.610871
H	-1.271414	-3.871531	0.319904
H	-0.404220	-3.257154	-1.089637
H	0.476345	-3.662830	0.386619
H	-2.777521	-0.981916	1.989524
H	-1.431242	-1.319515	-2.064337
H	-4.913324	-0.057628	1.204248
H	-3.545891	-0.377140	-2.849868

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	1.756820
Cl2	C8	1.757146
Cl3	C20	1.733668
O4	C10	1.226728
N5	H30	1.010103
N5	C13	1.456861
N5	C10	1.335082
C6	C7	1.512112
C6	C8	1.499337
C6	C10	1.509655
C6	C9	1.520556
C7	C11	1.503800
C7	C8	1.489194
C7	H21	1.086596
C9	C12	1.521628
C9	H23	1.092860
C9	H22	1.090148
C11	H25	1.090183
C11	H26	1.086284
C11	H24	1.089315
C12	H27	1.091011
C12	H28	1.089921
C12	H29	1.090918
C13	C14	1.509502
C13	H31	1.091509
C13	C15	1.525349
C14	C17	1.393180
C14	C16	1.389355
C15	H33	1.090386
C15	H34	1.089973
C15	H32	1.090148
C16	H35	1.082915
C16	C18	1.387917
C17	H36	1.083700
C17	C19	1.385655
C18	H37	1.081384
C18	C20	1.384257
C19	H38	1.081434
C19	C20	1.386533

Solvation input


CPCM Dielectric	-0.03253481Eh
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	-2093.12450910	Eh
Nuclear Repulsion	1985.70581476	Eh
Electronic Energy	-4078.83032386	Eh
One Electron Energy	-6822.69486436	Eh
Two Electron Energy	2743.86454050	Eh
Potential Energy	-4181.02302975	Eh
Kinetic Energy	2087.89852065	Eh
Virial Ratio	2.00250299
Dispersion correction	-0.021219242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15039	-20.62748	0.52290
y	-26.04547	25.51251	-0.53295
z	2.87802	-4.16588	-1.28787
μ [Debye]			3.78384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.1245091	Eh
Final Single Point Energy	-2093.14572835
CPCM Dielectric	-0.03253481	Eh
Nuclear Repulsion	1985.70581476	Eh
Dispersion correction	-0.021219242	Eh

Report data

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