imibenconazole_cis_CONF34_gas

Title:	imibenconazole_cis_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208865
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF34_gas
Cl	-2.254154	-0.899584	-2.453063
Cl	4.919985	2.838377	1.119016
Cl	-3.598966	3.629256	0.099308
S	1.503025	-3.036826	0.018506
N	-1.995951	-1.903240	1.300789
N	0.068340	-0.933769	-0.614386
N	-2.691417	-2.668784	0.456318
N	-4.021106	-1.130563	1.401376
C	-0.590985	-2.119674	1.479301
C	2.547516	-2.172761	-1.195184
C	0.215159	-1.869178	0.214880
C	3.153651	-0.920831	-0.635581
C	2.804839	0.327172	-1.137152
C	4.066378	-0.985503	0.412871
C	-0.813949	0.120523	-0.420016
C	3.346488	1.487905	-0.605605
C	4.617136	0.163115	0.953558
C	-2.806276	-0.986916	1.856202
C	-1.935846	0.272019	-1.234919
C	-0.543675	1.111974	0.520624
C	4.248134	1.398339	0.440980
C	-2.799966	1.340297	-1.070042
C	-1.389816	2.195364	0.684182
C	-2.524075	2.295051	-0.104814
C	-3.898296	-2.169467	0.546289
H	-0.427117	-3.141999	1.825922
H	-0.231216	-1.453867	2.266156
H	1.953229	-1.975088	-2.086175
H	3.313395	-2.904698	-1.459252
H	2.090866	0.399472	-1.946226
H	4.346029	-1.947834	0.824777
H	3.062492	2.453044	-1.001182
H	5.326535	0.101189	1.766883
H	-2.466784	-0.246159	2.563162
H	0.360173	1.038373	1.113197
H	-3.680719	1.423602	-1.690670
H	-1.164232	2.957572	1.416934
H	-4.722377	-2.567198	-0.024487

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	1.719840
Cl2	C21	1.727665
Cl3	C24	1.725445
S4	C10	1.819509
S4	C11	1.749447
N5	C9	1.432704
N5	C18	1.343414
N5	N7	1.335238
N6	C15	1.388433
N6	C11	1.258661
N7	C25	1.309186
N8	C25	1.351139
N8	C18	1.305110
C9	C11	1.520321
C9	H26	1.091855
C9	H27	1.091730
C10	C12	1.499294
C10	H29	1.091803
C10	H28	1.089090
C12	C14	1.391584
C12	C13	1.389516
C13	C16	1.386805
C13	H30	1.081474
C14	C17	1.383835
C14	H31	1.083491
C15	C19	1.394873
C15	C20	1.393136
C16	C21	1.384315
C16	H32	1.081031
C17	C21	1.387327
C17	H33	1.081008
C18	H34	1.078781
C19	C22	1.383873
C20	C23	1.384355
C20	H35	1.083283
C22	C24	1.385401
C22	H36	1.080669
C23	C24	1.385278
C23	H37	1.081099
C25	H38	1.078464

Total SCF energy

	Value	Units
Total Energy	-2653.50876497	Eh
Nuclear Repulsion	2779.80707275	Eh
Electronic Energy	-5433.31583772	Eh
One Electron Energy	-9175.24205706	Eh
Two Electron Energy	3741.92621934	Eh
Potential Energy	-5300.74605278	Eh
Kinetic Energy	2647.23728781	Eh
Virial Ratio	2.00236906
Dispersion correction	-0.025755696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55397	-7.27304	1.28092
y	-12.82448	12.24737	-0.57711
z	4.92942	-4.38258	0.54684
μ [Debye]			3.83200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50876497	Eh
Final Single Point Energy	-2653.53452067
Nuclear Repulsion	2779.80707275	Eh
Dispersion correction	-0.025755696	Eh

Report data

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