myclobutanil_CONF77_gas

Title:	myclobutanil_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207626
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_CONF77_gas
Cl	-3.606835	3.270742	0.324621
N	-0.356284	-2.133350	-0.749975
N	-0.413887	-3.235997	0.004059
N	-2.463870	-2.656549	-0.694321
N	1.581399	-1.598252	2.435995
C	1.186685	-0.393803	0.149330
C	2.500747	0.354883	-0.179566
C	0.886721	-1.446023	-0.948503
C	3.754142	-0.512576	-0.251787
C	0.005895	0.565799	0.247078
C	5.034255	0.313563	-0.353157
C	1.383496	-1.083193	1.427899
C	-0.221564	1.489028	-0.770984
C	-0.915101	0.495800	1.285242
C	5.127389	1.169333	-1.609434
C	-1.326381	2.322779	-0.753571
C	-2.026017	1.324464	1.316316
C	-1.593864	-1.797133	-1.152197
C	-2.227913	2.236259	0.295694
C	-1.693176	-3.514170	0.009502
H	2.634972	1.131538	0.577876
H	2.364614	0.876748	-1.128662
H	1.674424	-2.195743	-0.989426
H	0.856468	-0.935575	-1.912464
H	3.703000	-1.186447	-1.112640
H	3.817334	-1.148268	0.634694
H	5.886218	-0.369140	-0.320510
H	5.124376	0.948165	0.533171
H	0.462658	1.574752	-1.605578
H	-0.781608	-0.216603	2.088550
H	5.012681	0.563420	-2.510314
H	6.094579	1.667282	-1.672766
H	4.365759	1.949522	-1.635461
H	-1.484293	3.035269	-1.551205
H	-2.732242	1.252134	2.131423
H	-1.803685	-0.933493	-1.764789
H	-2.085945	-4.370691	0.534027

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	1.724070
N2	C8	1.434187
N2	C18	1.344034
N2	N3	1.337055
N3	C20	1.309194
N4	C20	1.350870
N4	C18	1.305817
N5	C12	1.149221
C6	C8	1.549962
C6	C7	1.547728
C6	C10	1.524682
C6	C12	1.465855
C7	C9	1.526008
C7	H21	1.093127
C7	H22	1.091631
C8	H24	1.091189
C8	H23	1.088224
C9	C11	1.526915
C9	H25	1.094434
C9	H26	1.092678
C10	C13	1.393033
C10	C14	1.389575
C11	C15	1.522908
C11	H28	1.093809
C11	H27	1.092241
C13	C16	1.384220
C13	H29	1.082615
C14	C17	1.386284
C14	H30	1.081962
C15	H31	1.091729
C15	H33	1.090620
C15	H32	1.089688
C16	C19	1.386075
C16	H34	1.081110
C17	C19	1.383402
C17	H35	1.080918
C18	H36	1.079429
C20	H37	1.078435

Total SCF energy

	Value	Units
Total Energy	-1261.08286785	Eh
Nuclear Repulsion	1636.95844249	Eh
Electronic Energy	-2898.04131034	Eh
One Electron Energy	-4970.89161819	Eh
Two Electron Energy	2072.85030785	Eh
Potential Energy	-2518.01387332	Eh
Kinetic Energy	1256.93100546	Eh
Virial Ratio	2.00330317
Dispersion correction	-0.019693561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.84551	-34.69964	1.14587
y	-2.95870	4.14396	1.18526
z	-9.54464	8.05941	-1.48522
μ [Debye]			5.64012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08286785	Eh
Final Single Point Energy	-1261.10256142
Nuclear Repulsion	1636.95844249	Eh
Dispersion correction	-0.019693561	Eh

Report data

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