carpropamid_CONF139_water

Title:	carpropamid_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400138
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_CONF139_water
Cl	4.831661	1.345722	0.371976
Cl	3.832493	-0.330600	-1.755504
Cl	-6.508727	0.416945	1.048735
O	1.745366	-1.807333	0.020297
N	-0.004221	-0.391535	-0.189654
C	2.134302	0.538962	0.328424
C	2.244091	1.685329	-0.661394
C	3.391490	0.758010	-0.450984
C	2.094182	0.878869	1.811585
C	1.289192	-0.670678	0.008392
C	1.508855	1.752311	-1.971859
C	2.632188	-0.214440	2.721611
C	-0.994806	-1.393646	-0.559639
C	-2.368687	-0.924882	-0.145487
C	-0.935404	-1.710431	-2.051021
C	-3.133562	-1.680035	0.734880
C	-2.908128	0.255610	-0.652179
C	-4.408501	-1.277380	1.107018
C	-4.174858	0.679300	-0.283809
C	-4.917771	-0.097454	0.592368
H	2.367185	2.654634	-0.186919
H	1.057312	1.105938	2.071602
H	2.648888	1.803293	1.976867
H	2.062737	2.372785	-2.676639
H	1.353649	0.779307	-2.433894
H	0.530374	2.211551	-1.827340
H	2.638919	0.134267	3.755143
H	2.022211	-1.117995	2.691723
H	3.654940	-0.489324	2.459657
H	-0.274540	0.580127	-0.240847
H	-0.764907	-2.301970	-0.000696
H	-1.151592	-0.827099	-2.653046
H	0.051556	-2.080314	-2.329715
H	-1.664938	-2.479900	-2.303781
H	-2.734425	-2.601224	1.140889
H	-2.342380	0.864988	-1.347882
H	-4.990882	-1.879559	1.790975
H	-4.576592	1.601073	-0.681901

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	1.759762
Cl2	C8	1.755371
Cl3	C20	1.733210
O4	C10	1.224835
N5	H30	1.009861
N5	C13	1.456837
N5	C10	1.337931
C6	C8	1.495320
C6	C10	1.509921
C6	C7	1.518536
C6	C9	1.522141
C7	H21	1.086200
C7	C11	1.504120
C7	C8	1.490207
C9	H23	1.090677
C9	H22	1.092826
C9	C12	1.520829
C11	H26	1.090510
C11	H25	1.088256
C11	H24	1.090178
C12	H27	1.090793
C12	H28	1.090586
C12	H29	1.090964
C13	C14	1.509573
C13	H31	1.091019
C13	C15	1.525812
C14	C17	1.393304
C14	C16	1.389365
C15	H33	1.090217
C15	H34	1.090041
C15	H32	1.090618
C16	H35	1.082933
C16	C18	1.387835
C17	C19	1.385574
C17	H36	1.084166
C18	H37	1.081473
C18	C20	1.384358
C19	C20	1.386706
C19	H38	1.081449

Solvation input


CPCM Dielectric	-0.03807370Eh
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	-2093.12382418	Eh
Nuclear Repulsion	1963.12858506	Eh
Electronic Energy	-4056.25240924	Eh
One Electron Energy	-6777.37706607	Eh
Two Electron Energy	2721.12465683	Eh
Potential Energy	-4181.01291184	Eh
Kinetic Energy	2087.88908766	Eh
Virial Ratio	2.00250719
Dispersion correction	-0.021275161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03069	1.32984	-1.70085
y	-1.62711	3.47952	1.85241
z	0.03542	-0.29281	-0.25739
μ [Debye]			6.42557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12382418	Eh
Final Single Point Energy	-2093.14509934
CPCM Dielectric	-0.0380737	Eh
Nuclear Repulsion	1963.12858506	Eh
Dispersion correction	-0.021275161	Eh

Report data

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