imibenconazole_cis_CONF125_gas

Title:	imibenconazole_cis_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437055
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF125_gas
Cl	-3.651637	0.034699	0.886047
Cl	6.436675	-0.829769	-1.663390
Cl	-4.066758	4.931227	-1.266589
S	0.045890	0.519433	0.923809
N	-0.474649	-2.838567	0.767141
N	-1.436751	-0.350882	-1.091359
N	0.338602	-3.380502	1.681394
N	-1.793949	-3.913588	2.115206
C	0.028510	-2.046472	-0.328873
C	1.499249	-0.243912	1.711144
C	-0.514085	-0.639946	-0.276131
C	2.712582	-0.382144	0.837150
C	3.177438	0.674499	0.059809
C	3.417989	-1.580995	0.823887
C	-2.031161	0.910115	-1.090065
C	4.321635	0.543417	-0.707155
C	4.565385	-1.726867	0.057966
C	-1.745207	-3.167323	1.042034
C	-3.096867	1.213571	-0.244250
C	-1.611905	1.883315	-1.992349
C	5.011642	-0.660386	-0.702891
C	-3.728208	2.445227	-0.294940
C	-2.226247	3.120387	-2.051139
C	-3.284311	3.394426	-1.199040
C	-0.497233	-4.014457	2.468556
H	-0.291097	-2.477280	-1.277406
H	1.114401	-2.076415	-0.289264
H	1.229238	-1.196358	2.164558
H	1.701855	0.445485	2.534650
H	2.633980	1.611184	0.042617
H	3.058024	-2.420263	1.407442
H	4.676517	1.370410	-1.306390
H	5.103032	-2.664820	0.052855
H	-2.579728	-2.836096	0.443263
H	-0.793556	1.652783	-2.661045
H	-4.553479	2.658548	0.369342
H	-1.886564	3.864730	-2.757231
H	-0.157792	-4.571610	3.327456

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	1.724842
Cl2	C21	1.726838
Cl3	C24	1.725846
S4	C10	1.820671
S4	C11	1.759996
N5	C18	1.340882
N5	N7	1.338256
N5	C9	1.442855
N6	C15	1.394073
N6	C11	1.264700
N7	C25	1.311542
N8	C18	1.308046
N8	C25	1.347777
C9	H27	1.087026
C9	C11	1.508478
C9	H26	1.089706
C10	C12	1.501716
C10	H29	1.092922
C10	H28	1.088873
C12	C13	1.391706
C12	C14	1.391049
C13	C16	1.383692
C13	H30	1.083061
C14	C17	1.387239
C14	H31	1.083735
C15	C19	1.393993
C15	C20	1.391765
C16	C21	1.387541
C16	H32	1.081176
C17	C21	1.383991
C17	H33	1.081132
C18	H34	1.079196
C19	C22	1.384968
C20	H35	1.081663
C20	C23	1.382469
C22	C24	1.383987
C22	H36	1.080670
C23	H37	1.080739
C23	C24	1.385882
C25	H38	1.078587

Total SCF energy

	Value	Units
Total Energy	-2653.51259606	Eh
Nuclear Repulsion	2670.09245194	Eh
Electronic Energy	-5323.60504800	Eh
One Electron Energy	-8955.21310609	Eh
Two Electron Energy	3631.60805809	Eh
Potential Energy	-5300.73320631	Eh
Kinetic Energy	2647.22061025	Eh
Virial Ratio	2.00237683
Dispersion correction	-0.022227242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57627	-9.66540	0.91087
y	-11.98090	12.24365	0.26276
z	4.95318	-5.14394	-0.19077
μ [Debye]			2.45796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51259606	Eh
Final Single Point Energy	-2653.5348233
Nuclear Repulsion	2670.09245194	Eh
Dispersion correction	-0.022227242	Eh

Report data

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