myclobutanil_CONF3_gas

Title:	myclobutanil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436198
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_gas
Cl	-3.140526	3.388526	0.604157
N	-0.509062	-2.342156	-0.489247
N	-0.030530	-2.610787	-1.709549
N	-2.237863	-2.228729	-1.801646
N	2.300076	-1.043762	3.093535
C	1.100139	-0.897688	0.774387
C	2.197059	-0.770109	-0.303753
C	0.348906	-2.259749	0.656558
C	3.010285	0.514704	-0.214304
C	0.083415	0.234797	0.748100
C	4.089067	0.610636	-1.290067
C	1.768794	-0.952265	2.078071
C	-0.476089	0.737023	1.917828
C	-0.378095	0.730477	-0.468596
C	3.542955	0.707314	-2.708895
C	-1.466226	1.706448	1.881727
C	-1.366765	1.697883	-0.519745
C	-1.829360	-2.109701	-0.566485
C	-1.908849	2.182600	0.659609
C	-1.101054	-2.532577	-2.461893
H	1.734618	-0.875919	-1.284372
H	2.864342	-1.631651	-0.206031
H	-0.267172	-2.406084	1.543953
H	1.070327	-3.075559	0.611264
H	3.482184	0.578809	0.769889
H	2.349593	1.382764	-0.291167
H	4.762966	-0.247649	-1.212036
H	4.701932	1.490928	-1.083415
H	-0.137630	0.382705	2.883561
H	0.028005	0.366039	-1.403087
H	3.019781	-0.199121	-3.015332
H	4.346249	0.868880	-3.427606
H	2.845356	1.541496	-2.806232
H	-1.885698	2.089472	2.801556
H	-1.715127	2.067716	-1.473818
H	-2.435868	-1.860676	0.291077
H	-1.062340	-2.710796	-3.525086

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	1.724633
N2	C18	1.342828
N2	N3	1.338018
N2	C8	1.433795
N3	C20	1.310786
N4	C20	1.349290
N4	C18	1.306394
N5	C12	1.149695
C6	C10	1.522150
C6	C12	1.466175
C6	C8	1.559950
C6	C7	1.543339
C7	H22	1.094107
C7	H21	1.089340
C7	C9	1.523182
C8	H24	1.089975
C8	H23	1.090154
C9	H25	1.093359
C9	H26	1.093595
C9	C11	1.526512
C10	C13	1.390518
C10	C14	1.392494
C11	H28	1.092347
C11	C15	1.523371
C11	H27	1.094021
C13	H29	1.082929
C13	C16	1.386167
C14	C17	1.384182
C14	H30	1.082130
C15	H31	1.090522
C15	H33	1.091778
C15	H32	1.089922
C16	C19	1.384272
C16	H34	1.081087
C17	C19	1.385526
C17	H35	1.080920
C18	H36	1.079480
C20	H37	1.078722

Total SCF energy

	Value	Units
Total Energy	-1261.08695481	Eh
Nuclear Repulsion	1658.84659600	Eh
Electronic Energy	-2919.93355081	Eh
One Electron Energy	-5014.56769277	Eh
Two Electron Energy	2094.63414196	Eh
Potential Energy	-2518.01632558	Eh
Kinetic Energy	1256.92937077	Eh
Virial Ratio	2.00330773
Dispersion correction	-0.020623931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58471	-26.43760	0.14710
y	-6.58505	6.57919	-0.00587
z	-10.97318	10.61607	-0.35711
μ [Debye]			0.98181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08695481	Eh
Final Single Point Energy	-1261.10757874
Nuclear Repulsion	1658.846596	Eh
Dispersion correction	-0.020623931	Eh

Report data

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