myclobutanil_CONF78_water

Title:	myclobutanil_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436133
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_CONF78_water
Cl	-2.083656	4.967938	0.250960
N	-0.720374	-2.947905	-0.616127
N	-1.026698	-3.782589	0.382053
N	0.079580	-4.869585	-1.239242
N	0.536016	-1.624594	2.503616
C	0.052812	-0.673574	0.117634
C	1.386616	-0.737817	-0.660835
C	-1.039103	-1.545819	-0.555064
C	2.475765	0.174315	-0.113886
C	-0.484907	0.750240	0.191051
C	3.769933	0.049966	-0.908112
C	0.304690	-1.196859	1.460267
C	-0.798274	1.373159	1.392383
C	-0.682431	1.454385	-0.995114
C	4.871169	0.950250	-0.369944
C	-1.291398	2.669866	1.418850
C	-1.175488	2.747699	-0.985278
C	-0.059724	-3.610734	-1.569348
C	-1.475425	3.348251	0.227769
C	-0.529019	-4.914967	-0.038396
H	1.180619	-0.486411	-1.704565
H	1.748447	-1.768938	-0.657921
H	-1.188061	-1.189139	-1.572609
H	-1.983185	-1.436450	-0.026211
H	2.672873	-0.065230	0.935886
H	2.139571	1.214441	-0.135804
H	3.575267	0.294783	-1.956179
H	4.107034	-0.990303	-0.894672
H	-0.662493	0.863195	2.336826
H	-0.445872	1.008549	-1.952784
H	4.575880	2.000527	-0.400936
H	5.787931	0.849691	-0.951774
H	5.111299	0.706624	0.666520
H	-1.524449	3.137831	2.365225
H	-1.318251	3.278133	-1.916368
H	0.279817	-3.145819	-2.481611
H	-0.614779	-5.818133	0.544995

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	1.730280
N2	C18	1.335826
N2	C8	1.439153
N2	N3	1.336748
N3	C20	1.306423
N4	C18	1.308847
N4	C20	1.347028
N5	C12	1.151106
C6	C7	1.545695
C6	C12	1.462851
C6	C10	1.523738
C6	C8	1.551004
C7	H22	1.092767
C7	H21	1.093166
C7	C9	1.522295
C8	H24	1.087629
C8	H23	1.088488
C9	H25	1.094648
C9	H26	1.093329
C9	C11	1.523525
C10	C14	1.393493
C10	C13	1.389038
C11	C15	1.520808
C11	H27	1.093743
C11	H28	1.093607
C13	C16	1.387559
C13	H29	1.081884
C14	H30	1.082526
C14	C17	1.384147
C15	H33	1.091455
C15	H31	1.091438
C15	H32	1.090454
C16	H34	1.081171
C16	C19	1.383021
C17	C19	1.386401
C17	H35	1.081050
C18	H36	1.078730
C20	H37	1.078614

Solvation input


CPCM Dielectric	-0.03683663Eh
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	-1261.10534094	Eh
Nuclear Repulsion	1604.12317449	Eh
Electronic Energy	-2865.22851543	Eh
One Electron Energy	-4904.80541914	Eh
Two Electron Energy	2039.57690372	Eh
Potential Energy	-2518.04509007	Eh
Kinetic Energy	1256.93974913	Eh
Virial Ratio	2.00331407
Dispersion correction	-0.018500275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.89077	-24.91241	-0.02163
y	-8.16151	9.74306	1.58156
z	-7.58965	5.18379	-2.40586
μ [Debye]			7.31841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10534094	Eh
Final Single Point Energy	-1261.12384122
CPCM Dielectric	-0.03683663	Eh
Nuclear Repulsion	1604.12317449	Eh
Dispersion correction	-0.018500275	Eh

Report data

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