myclobutanil_CONF59_water

Title:	myclobutanil_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436138
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF59_water
Cl	-3.896994	3.051276	0.273941
N	-0.313905	-2.101110	-0.710596
N	-0.292165	-3.145480	0.125296
N	-2.401834	-2.655290	-0.466469
N	1.728674	-1.336025	2.334202
C	1.157212	-0.235057	0.031319
C	2.404796	0.573967	-0.400617
C	0.874746	-1.348159	-1.008603
C	3.720642	-0.195328	-0.401463
C	-0.082177	0.642454	0.156602
C	4.896116	0.706810	-0.759145
C	1.457703	-0.857911	1.322457
C	-0.365067	1.578764	-0.834757
C	-1.007676	0.461012	1.178604
C	6.224076	-0.032538	-0.721389
C	-1.532345	2.323897	-0.803495
C	-2.180984	1.198805	1.223745
C	-1.575856	-1.815143	-1.038055
C	-2.433948	2.127126	0.229741
C	-1.560529	-3.440282	0.232261
H	2.486787	1.439663	0.260225
H	2.219572	0.960485	-1.404605
H	1.709002	-2.042590	-1.076665
H	0.750394	-0.878720	-1.984030
H	3.680503	-1.026067	-1.111668
H	3.904176	-0.634894	0.583245
H	4.928637	1.549596	-0.062603
H	4.740456	1.136142	-1.753027
H	0.315952	1.740757	-1.659033
H	-0.839641	-0.266869	1.961941
H	6.415978	-0.447672	0.269780
H	7.055214	0.629449	-0.966671
H	6.240469	-0.859380	-1.433344
H	-1.730789	3.047129	-1.582013
H	-2.885202	1.039894	2.028192
H	-1.842198	-1.008282	-1.702333
H	-1.894757	-4.267534	0.837952

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	1.731043
N2	N3	1.337870
N2	C18	1.334738
N2	C8	1.438275
N3	C20	1.306559
N4	C18	1.309503
N4	C20	1.346191
N5	C12	1.151367
C6	C12	1.464677
C6	C8	1.549265
C6	C7	1.548404
C6	C10	1.523748
C7	C9	1.524226
C7	H21	1.092183
C7	H22	1.091648
C8	H24	1.089630
C8	H23	1.087589
C9	C11	1.524312
C9	H25	1.093677
C9	H26	1.093871
C10	C13	1.392658
C10	C14	1.390668
C11	C15	1.520375
C11	H28	1.093781
C11	H27	1.093854
C13	H29	1.081416
C13	C16	1.385185
C14	H30	1.082434
C14	C17	1.386733
C15	H32	1.090495
C15	H33	1.091245
C15	H31	1.091595
C16	C19	1.385346
C16	H34	1.080988
C17	C19	1.383407
C17	H35	1.080884
C18	H36	1.078530
C20	H37	1.078386

Solvation input


CPCM Dielectric	-0.03687952Eh
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	-1261.10477445	Eh
Nuclear Repulsion	1633.73903863	Eh
Electronic Energy	-2894.84381308	Eh
One Electron Energy	-4964.26965059	Eh
Two Electron Energy	2069.42583751	Eh
Potential Energy	-2518.05384999	Eh
Kinetic Energy	1256.94907554	Eh
Virial Ratio	2.00330618
Dispersion correction	-0.019538028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.32239	-36.96931	1.35308
y	-4.00019	5.64987	1.64968
z	-8.59530	6.00625	-2.58905
μ [Debye]			8.52751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10477445	Eh
Final Single Point Energy	-1261.12431248
CPCM Dielectric	-0.03687952	Eh
Nuclear Repulsion	1633.73903863	Eh
Dispersion correction	-0.019538028	Eh

Report data

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