myclobutanil_CONF25_gas

Title:	myclobutanil_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436201
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_CONF25_gas
Cl	-2.114052	4.945123	0.567235
N	-0.609016	-2.889723	-0.660930
N	-0.043136	-3.241225	-1.822278
N	-0.197852	-5.013281	-0.458273
N	0.476406	-1.738992	2.626215
C	0.089934	-0.665330	0.273900
C	1.425338	-0.701680	-0.500770
C	-0.999464	-1.529664	-0.417302
C	2.500081	0.201560	0.089882
C	-0.458998	0.751404	0.389961
C	3.839726	0.077235	-0.631224
C	0.315350	-1.243176	1.601156
C	-0.792302	1.333120	1.605940
C	-0.652025	1.495438	-0.772234
C	3.805494	0.534364	-2.083710
C	-1.301837	2.622039	1.667460
C	-1.160082	2.780990	-0.726266
C	-0.690559	-3.963188	0.143165
C	-1.484104	3.341164	0.500107
C	0.185149	-4.519935	-1.654532
H	1.219280	-0.434662	-1.539569
H	1.789098	-1.730983	-0.527760
H	-1.244758	-1.087733	-1.381091
H	-1.904756	-1.520197	0.190804
H	2.642876	-0.047035	1.145582
H	2.171041	1.244224	0.063154
H	4.187722	-0.958455	-0.578655
H	4.579066	0.669620	-0.087448
H	-0.652346	0.790179	2.531592
H	-0.394309	1.081944	-1.739497
H	4.800045	0.504374	-2.528374
H	3.441405	1.560290	-2.165564
H	3.162400	-0.095117	-2.699928
H	-1.551760	3.060835	2.623342
H	-1.299575	3.345149	-1.637851
H	-1.105355	-3.927826	1.139079
H	0.639391	-5.122075	-2.425753

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	1.724536
N2	N3	1.338844
N2	C18	1.343706
N2	C8	1.435815
N3	C20	1.309714
N4	C18	1.306592
N4	C20	1.349487
N5	C12	1.150008
C6	C12	1.465035
C6	C7	1.544260
C6	C10	1.523789
C6	C8	1.552940
C7	H22	1.092023
C7	H21	1.092182
C7	C9	1.523084
C8	H23	1.088284
C8	H24	1.090613
C9	H25	1.093934
C9	H26	1.093677
C9	C11	1.526466
C10	C14	1.393393
C10	C13	1.388557
C11	H28	1.092353
C11	C15	1.523107
C11	H27	1.093855
C13	C16	1.387344
C13	H29	1.082222
C14	H30	1.083048
C14	C17	1.383069
C15	H33	1.090661
C15	H32	1.091689
C15	H31	1.089843
C16	H34	1.081071
C16	C19	1.383140
C17	H35	1.081074
C17	C19	1.386642
C18	H36	1.079422
C20	H37	1.078745

Total SCF energy

	Value	Units
Total Energy	-1261.08780628	Eh
Nuclear Repulsion	1613.16067165	Eh
Electronic Energy	-2874.24847793	Eh
One Electron Energy	-4923.17337757	Eh
Two Electron Energy	2048.92489965	Eh
Potential Energy	-2518.01326739	Eh
Kinetic Energy	1256.92546111	Eh
Virial Ratio	2.00331153
Dispersion correction	-0.019022789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25284	-22.43943	-0.18660
y	-9.12746	10.27963	1.15218
z	-9.77729	9.02051	-0.75679
μ [Debye]			3.53580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08780628	Eh
Final Single Point Energy	-1261.10682907
Nuclear Repulsion	1613.16067165	Eh
Dispersion correction	-0.019022789	Eh

Report data

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