carpropamid_CONF113_water

Title:	carpropamid_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400143
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_CONF113_water
Cl	3.948256	2.261092	0.148863
Cl	3.435940	0.144766	2.044209
Cl	-5.816682	1.052758	-0.781358
O	0.340794	0.091997	1.492062
N	0.362736	-1.451900	-0.151718
C	1.897399	0.381815	-0.304074
C	3.190242	-0.307635	-0.698763
C	3.176241	0.700152	0.399983
C	1.297361	1.385034	-1.280450
C	0.816600	-0.347678	0.452769
C	3.501903	-1.757649	-0.451114
C	0.462450	2.477443	-0.628244
C	-0.830260	-2.153097	0.293243
C	-2.074264	-1.334263	0.024195
C	-0.891808	-3.515904	-0.379359
C	-2.924326	-0.977028	1.062047
C	-2.391308	-0.925867	-1.268875
C	-4.078285	-0.242413	0.825718
C	-3.537615	-0.191206	-1.524829
C	-4.374960	0.141949	-0.470131
H	3.607142	0.066465	-1.629195
H	0.686777	0.828146	-1.996059
H	2.103584	1.831126	-1.863684
H	3.078652	-2.141214	0.474068
H	3.118871	-2.366371	-1.270297
H	4.581421	-1.902138	-0.410535
H	0.186847	3.225571	-1.371468
H	-0.463301	2.092181	-0.202155
H	1.011840	2.987954	0.163091
H	0.754001	-1.708806	-1.046892
H	-0.748693	-2.306904	1.371293
H	-0.956554	-3.425351	-1.464940
H	-0.008762	-4.107549	-0.137535
H	-1.767949	-4.062797	-0.035092
H	-2.689815	-1.275537	2.076384
H	-1.741984	-1.182674	-2.097369
H	-4.729622	0.028068	1.645451
H	-3.774630	0.114057	-2.534944

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	1.759432
Cl2	C8	1.754815
Cl3	C20	1.733493
O4	C10	1.224678
N5	C10	1.338172
N5	H30	1.010161
N5	C13	1.453584
C6	C8	1.494146
C6	C9	1.523090
C6	C10	1.507680
C6	C7	1.517420
C7	C11	1.503663
C7	H21	1.086030
C7	C8	1.490997
C9	H23	1.090484
C9	C12	1.521777
C9	H22	1.093176
C11	H24	1.087302
C11	H26	1.089900
C11	H25	1.090099
C12	H29	1.090258
C12	H28	1.089492
C12	H27	1.089970
C13	H31	1.092017
C13	C14	1.513414
C13	C15	1.520995
C14	C16	1.388294
C14	C17	1.392600
C15	H34	1.088685
C15	H33	1.090088
C15	H32	1.091274
C16	C18	1.388212
C16	H35	1.083043
C17	C19	1.385373
C17	H36	1.083501
C18	C20	1.383826
C18	H37	1.081370
C19	H38	1.081524
C19	C20	1.387273

Solvation input


CPCM Dielectric	-0.04103167Eh
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	-2093.12471617	Eh
Nuclear Repulsion	2003.40435606	Eh
Electronic Energy	-4096.52907224	Eh
One Electron Energy	-6858.83760506	Eh
Two Electron Energy	2762.30853282	Eh
Potential Energy	-4181.03061942	Eh
Kinetic Energy	2087.90590325	Eh
Virial Ratio	2.00249954
Dispersion correction	-0.022101620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50576	0.06906	0.57482
y	-17.52731	15.10126	-2.42605
z	-12.10233	9.42780	-2.67453
μ [Debye]			9.29381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12471617	Eh
Final Single Point Energy	-2093.14681779
CPCM Dielectric	-0.04103167	Eh
Nuclear Repulsion	2003.40435606	Eh
Dispersion correction	-0.022101620	Eh

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