myclobutanil_CONF4_gas

Title:	myclobutanil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436192
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_CONF4_gas
Cl	-2.942509	3.509303	0.228580
N	-0.610982	-2.416322	-0.663475
N	-1.650797	-1.910013	-1.335602
N	-2.357720	-3.339977	0.239061
N	1.595484	-2.041607	2.332193
C	1.209422	-0.858449	0.032861
C	2.582596	-0.348282	-0.456093
C	0.722082	-1.964536	-0.938926
C	3.202382	0.720899	0.433141
C	0.175434	0.253368	0.122702
C	4.557806	1.207972	-0.072666
C	1.411029	-1.494257	1.337879
C	-0.583507	0.471279	1.263578
C	-0.055975	1.057888	-0.989330
C	4.495448	1.948915	-1.402173
C	-1.545175	1.470063	1.303287
C	-1.008360	2.059054	-0.964158
C	-1.053898	-3.265407	0.280177
C	-1.751663	2.261404	0.188689
C	-2.673855	-2.492286	-0.763151
H	2.452584	0.028923	-1.473058
H	3.263279	-1.202203	-0.533702
H	1.411444	-2.809936	-0.907728
H	0.722457	-1.572905	-1.954728
H	3.321826	0.324117	1.444794
H	2.520276	1.571528	0.515757
H	5.246289	0.361416	-0.152545
H	4.986277	1.870002	0.682970
H	-0.438842	-0.138011	2.146026
H	0.503406	0.909876	-1.904480
H	5.471812	2.348696	-1.675145
H	3.799539	2.788171	-1.352265
H	4.175800	1.304412	-2.222163
H	-2.128499	1.625585	2.199899
H	-1.176894	2.673690	-1.837166
H	-0.400840	-3.795737	0.956506
H	-3.686612	-2.303778	-1.082266

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	1.725386
N2	C8	1.434240
N2	N3	1.337654
N2	C18	1.344470
N3	C20	1.308965
N4	C18	1.306600
N4	C20	1.350167
N5	C12	1.149903
C6	C8	1.550903
C6	C7	1.544329
C6	C12	1.465595
C6	C10	1.520967
C7	H21	1.092431
C7	H22	1.094776
C7	C9	1.522504
C8	H24	1.088682
C8	H23	1.091281
C9	C11	1.526517
C9	H26	1.093464
C9	H25	1.093227
C10	C13	1.387471
C10	C14	1.391912
C11	H27	1.094096
C11	H28	1.092180
C11	C15	1.523310
C13	C16	1.387066
C13	H29	1.082071
C14	H30	1.082735
C14	C17	1.382029
C15	H31	1.089782
C15	H32	1.091389
C15	H33	1.090845
C16	C19	1.382457
C16	H34	1.080910
C17	C19	1.386543
C17	H35	1.080890
C18	H36	1.079424
C20	H37	1.078446

Total SCF energy

	Value	Units
Total Energy	-1261.08622121	Eh
Nuclear Repulsion	1650.08038563	Eh
Electronic Energy	-2911.16660684	Eh
One Electron Energy	-4997.32302006	Eh
Two Electron Energy	2086.15641322	Eh
Potential Energy	-2518.02468453	Eh
Kinetic Energy	1256.93846332	Eh
Virial Ratio	2.00329989
Dispersion correction	-0.020025114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.12292	-30.69156	1.43136
y	-1.26902	1.84921	0.58019
z	-7.08262	5.91995	-1.16266
μ [Debye]			4.91377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08622121	Eh
Final Single Point Energy	-1261.10624633
Nuclear Repulsion	1650.08038563	Eh
Dispersion correction	-0.020025114	Eh

Report data

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