myclobutanil_CONF11_water

Title:	myclobutanil_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207579
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF11_water
Cl	-2.730467	3.504228	0.014978
N	-0.767093	-2.465832	-0.507305
N	-1.864760	-1.914887	-1.035763
N	-2.378354	-3.049504	0.830150
N	1.921488	-1.946742	2.074916
C	1.248056	-1.017571	-0.273995
C	2.564019	-0.706228	-1.025246
C	0.544003	-2.179157	-1.026642
C	3.567805	0.195601	-0.315894
C	0.284941	0.154951	-0.161096
C	3.122058	1.628426	-0.046434
C	1.609443	-1.515479	1.053717
C	-0.015593	0.901800	-1.295872
C	-0.376710	0.451840	1.023515
C	4.266719	2.490192	0.463980
C	-0.937039	1.932738	-1.249430
C	-1.305276	1.480364	1.087117
C	-1.090351	-3.128651	0.607185
C	-1.576241	2.215333	-0.052450
C	-2.797672	-2.294937	-0.204613
H	2.304145	-0.283732	-1.997375
H	3.048734	-1.662842	-1.235185
H	1.153467	-3.080535	-0.980571
H	0.436663	-1.905191	-2.074236
H	4.459357	0.220627	-0.949053
H	3.889726	-0.269443	0.621461
H	2.310091	1.645072	0.683721
H	2.714258	2.064074	-0.963282
H	0.464410	0.691490	-2.242443
H	-0.180400	-0.109050	1.928291
H	4.681554	2.091566	1.391885
H	3.936811	3.510030	0.664932
H	5.079555	2.543806	-0.262586
H	-1.152960	2.505792	-2.140439
H	-1.805843	1.698177	2.020268
H	-0.371897	-3.668453	1.203325
H	-3.830504	-2.023074	-0.354439

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	C19	1.731483
N2	C8	1.439050
N2	N3	1.337042
N2	C18	1.336380
N3	C20	1.305976
N4	C20	1.347566
N4	C18	1.309553
N5	C12	1.151611
C6	C8	1.552884
C6	C7	1.546955
C6	C10	1.521560
C6	C12	1.463329
C7	C9	1.524488
C7	H22	1.092764
C7	H21	1.091363
C8	H23	1.089060
C8	H24	1.088133
C9	C11	1.524561
C9	H26	1.094776
C9	H25	1.093792
C10	C13	1.391338
C10	C14	1.388967
C11	C15	1.520990
C11	H28	1.093938
C11	H27	1.092105
C13	C16	1.383493
C13	H29	1.081956
C14	C17	1.387134
C14	H30	1.082476
C15	H31	1.091787
C15	H33	1.091547
C15	H32	1.090546
C16	C19	1.386074
C16	H34	1.081161
C17	C19	1.382828
C17	H35	1.081102
C18	H36	1.078399
C20	H37	1.078471

Solvation input


CPCM Dielectric	-0.03243409Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.10219757	Eh
Nuclear Repulsion	1675.67421441	Eh
Electronic Energy	-2936.77641198	Eh
One Electron Energy	-5048.55039286	Eh
Two Electron Energy	2111.77398087	Eh
Potential Energy	-2518.05340797	Eh
Kinetic Energy	1256.95121040	Eh
Virial Ratio	2.00330243
Dispersion correction	-0.021204902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27520	-27.47327	1.80193
y	-1.24531	1.32593	0.08062
z	-4.30104	2.14951	-2.15153
μ [Debye]			7.13631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10219757	Eh
Final Single Point Energy	-1261.12340247
CPCM Dielectric	-0.03243409	Eh
Nuclear Repulsion	1675.67421441	Eh
Dispersion correction	-0.021204902	Eh

Report data

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