carpropamid_CONF26_water

Title:	carpropamid_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400131
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_CONF26_water
Cl	2.848864	2.060450	-1.497010
Cl	0.289152	1.615499	-0.227333
Cl	-5.073983	1.332918	0.032808
O	1.111806	-1.309092	1.873283
N	0.809325	-1.624167	-0.344347
C	2.466092	-0.044440	0.349133
C	2.662467	1.202627	1.183918
C	2.015767	1.293693	-0.154956
C	3.698458	-0.703758	-0.246375
C	1.385562	-1.034775	0.711112
C	1.946489	1.550521	2.459811
C	4.302537	-1.739672	0.690337
C	-0.388537	-2.447730	-0.240915
C	-1.605949	-1.548414	-0.189428
C	-0.420902	-3.454321	-1.377764
C	-2.077110	-0.910989	-1.334117
C	-2.229210	-1.279686	1.023653
C	-3.142497	-0.027831	-1.275171
C	-3.296432	-0.395381	1.103856
C	-3.742467	0.224767	-0.050685
H	3.695777	1.538367	1.180109
H	4.444333	0.063389	-0.455810
H	3.446055	-1.160205	-1.206828
H	2.011497	2.625796	2.627198
H	0.895875	1.274481	2.462815
H	2.426211	1.056334	3.303820
H	4.550446	-1.301959	1.658341
H	3.634793	-2.584265	0.864243
H	5.221985	-2.139407	0.263065
H	1.025222	-1.261492	-1.263441
H	-0.326142	-2.997034	0.698542
H	0.431834	-4.129576	-1.312429
H	-1.329129	-4.053041	-1.324968
H	-0.392465	-2.971572	-2.355539
H	-1.610642	-1.091747	-2.294717
H	-1.881245	-1.763582	1.927837
H	-3.497417	0.458035	-2.174079
H	-3.767723	-0.195783	2.056673

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	1.755869
Cl2	C8	1.757839
Cl3	C20	1.734331
O4	C10	1.225085
N5	C13	1.457336
N5	H30	1.011375
N5	C10	1.339188
C6	C7	1.513475
C6	C8	1.499166
C6	C9	1.519229
C6	C10	1.509747
C7	C11	1.503848
C7	H21	1.086492
C7	C8	1.489664
C9	C12	1.521663
C9	H23	1.092941
C9	H22	1.090278
C11	H25	1.086277
C11	H24	1.090165
C11	H26	1.089360
C12	H28	1.090625
C12	H27	1.090909
C12	H29	1.089832
C13	H31	1.090049
C13	C14	1.514435
C13	C15	1.518782
C14	C17	1.390048
C14	C16	1.392342
C15	H34	1.090825
C15	H33	1.089096
C15	H32	1.089677
C16	H35	1.083060
C16	C18	1.385096
C17	C19	1.388305
C17	H36	1.082951
C18	H37	1.081698
C18	C20	1.386772
C19	C20	1.384376
C19	H38	1.081580

Solvation input


CPCM Dielectric	-0.03215677Eh
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	-2093.12414794	Eh
Nuclear Repulsion	2059.46262305	Eh
Electronic Energy	-4152.58677099	Eh
One Electron Energy	-6970.89482804	Eh
Two Electron Energy	2818.30805705	Eh
Potential Energy	-4181.03625682	Eh
Kinetic Energy	2087.91210888	Eh
Virial Ratio	2.00249629
Dispersion correction	-0.022923158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48193	-19.11894	1.36299
y	-24.35631	23.25848	-1.09783
z	6.59676	-8.00242	-1.40566
μ [Debye]			5.70568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12414794	Eh
Final Single Point Energy	-2093.1470711
CPCM Dielectric	-0.03215677	Eh
Nuclear Repulsion	2059.46262305	Eh
Dispersion correction	-0.022923158	Eh

Report data

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