myclobutanil_CONF3_water

Title:	myclobutanil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436145
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_CONF3_water
Cl	-3.163432	3.355749	0.568258
N	-0.500466	-2.346067	-0.466634
N	-0.048146	-2.625984	-1.694401
N	-2.238297	-2.138548	-1.756084
N	2.334173	-0.984015	3.083066
C	1.108737	-0.896958	0.774015
C	2.209463	-0.774992	-0.300585
C	0.367265	-2.264442	0.675455
C	3.028698	0.506017	-0.215103
C	0.085148	0.229261	0.739448
C	4.089211	0.604476	-1.307632
C	1.782621	-0.924170	2.074119
C	-0.539913	0.670537	1.900781
C	-0.321864	0.768238	-0.477930
C	3.516786	0.683447	-2.715945
C	-1.536693	1.633325	1.858256
C	-1.320493	1.726205	-0.538572
C	-1.800085	-2.045924	-0.526015
C	-1.920089	2.153980	0.634273
C	-1.123324	-2.488780	-2.425084
H	1.743778	-0.872697	-1.280570
H	2.869831	-1.640746	-0.201983
H	-0.245156	-2.414006	1.563310
H	1.090920	-3.076521	0.629248
H	3.520308	0.561925	0.760255
H	2.373653	1.379619	-0.277249
H	4.772435	-0.246659	-1.234041
H	4.693534	1.494513	-1.117820
H	-0.261753	0.269717	2.867473
H	0.133103	0.455623	-1.408524
H	3.010718	-0.236468	-3.011632
H	4.304531	0.861449	-3.448789
H	2.796135	1.499253	-2.804640
H	-2.005013	1.965824	2.774081
H	-1.620413	2.131309	-1.494867
H	-2.383178	-1.789330	0.344537
H	-1.104947	-2.659916	-3.489794

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	1.730465
N2	C18	1.335148
N2	N3	1.338043
N2	C8	1.436658
N3	C20	1.307184
N4	C18	1.309076
N4	C20	1.346621
N5	C12	1.151419
C6	C12	1.464626
C6	C8	1.558688
C6	C7	1.543126
C6	C10	1.522268
C7	H22	1.093315
C7	H21	1.089394
C7	C9	1.522970
C8	H24	1.088707
C8	H23	1.088906
C9	H25	1.093677
C9	H26	1.093676
C9	C11	1.525779
C10	C13	1.390726
C10	C14	1.392180
C11	H28	1.092429
C11	C15	1.522252
C11	H27	1.093911
C13	H29	1.082831
C13	C16	1.386485
C14	H30	1.082002
C14	C17	1.385149
C15	H31	1.090770
C15	H33	1.092128
C15	H32	1.090544
C16	C19	1.384272
C16	H34	1.081025
C17	C19	1.384945
C17	H35	1.081000
C18	H36	1.078749
C20	H37	1.078533

Solvation input


CPCM Dielectric	-0.02928366Eh
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	-1261.10335497	Eh
Nuclear Repulsion	1662.72492570	Eh
Electronic Energy	-2923.82828067	Eh
One Electron Energy	-5022.04665098	Eh
Two Electron Energy	2098.21837031	Eh
Potential Energy	-2518.04663120	Eh
Kinetic Energy	1256.94327623	Eh
Virial Ratio	2.00330968
Dispersion correction	-0.020807499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.62082	-26.41444	0.20637
y	-6.63200	6.38527	-0.24672
z	-10.89535	10.63314	-0.26221
μ [Debye]			1.05483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10335497	Eh
Final Single Point Energy	-1261.12416247
CPCM Dielectric	-0.02928366	Eh
Nuclear Repulsion	1662.7249257	Eh
Dispersion correction	-0.020807499	Eh

Report data

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