imibenconazole_cis_CONF142_gas

Title:	imibenconazole_cis_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208896
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_CONF142_gas
Cl	-3.838095	-0.278521	0.088200
Cl	6.582063	0.479494	0.688690
Cl	-3.918213	4.137382	-2.957648
S	-0.125390	-0.652356	-1.031119
N	-0.327091	-2.357971	1.847799
N	-1.170654	0.710660	0.985552
N	0.437772	-3.450968	1.742309
N	-1.702676	-4.022231	2.076835
C	0.228968	-1.028921	1.775777
C	1.293334	-1.793558	-1.033757
C	-0.392887	-0.230714	0.657525
C	2.599624	-1.197242	-0.594837
C	3.049303	0.023403	-1.089822
C	3.403810	-1.889476	0.304548
C	-1.801383	1.491759	0.018509
C	4.272793	0.540492	-0.702190
C	4.631857	-1.381859	0.702563
C	-1.603013	-2.718072	2.048994
C	-3.068051	1.163617	-0.460340
C	-1.204682	2.659509	-0.448047
C	5.059947	-0.167513	0.194723
C	-3.725656	1.972870	-1.371848
C	-1.844869	3.476067	-1.361621
C	-3.105357	3.125943	-1.819977
C	-0.430568	-4.423614	1.884860
H	1.306104	-1.127214	1.660830
H	0.032338	-0.488094	2.701465
H	1.345269	-2.092261	-2.083772
H	1.061625	-2.693796	-0.467020
H	2.432415	0.585817	-1.779888
H	3.059700	-2.831509	0.715117
H	4.614612	1.488722	-1.093343
H	5.245909	-1.926811	1.405989
H	-2.405241	-2.004354	2.159143
H	-0.225019	2.927561	-0.075343
H	-4.708327	1.699345	-1.729303
H	-1.366711	4.378917	-1.714229
H	-0.133072	-5.459870	1.850297

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	1.724420
Cl2	C21	1.726111
Cl3	C24	1.725700
S4	C10	1.820749
S4	C11	1.760925
N5	C9	1.442485
N5	C18	1.340943
N5	N7	1.338203
N6	C15	1.393954
N6	C11	1.264400
N7	C25	1.311631
N8	C25	1.347673
N8	C18	1.308258
C9	C11	1.508087
C9	H27	1.089980
C9	H26	1.087702
C10	C12	1.501545
C10	H28	1.092910
C10	H29	1.088719
C12	C13	1.391832
C12	C14	1.390970
C13	C16	1.383679
C13	H30	1.083075
C14	C17	1.387152
C14	H31	1.083700
C15	C19	1.393349
C15	C20	1.391893
C16	C21	1.387565
C16	H32	1.081194
C17	C21	1.384124
C17	H33	1.081129
C18	H34	1.079396
C19	C22	1.384984
C20	C23	1.382470
C20	H35	1.081896
C22	C24	1.383896
C22	H36	1.080848
C23	C24	1.386184
C23	H37	1.080789
C25	H38	1.078668

Total SCF energy

	Value	Units
Total Energy	-2653.51261523	Eh
Nuclear Repulsion	2671.18283868	Eh
Electronic Energy	-5324.69545391	Eh
One Electron Energy	-8957.30756505	Eh
Two Electron Energy	3632.61211114	Eh
Potential Energy	-5300.73351881	Eh
Kinetic Energy	2647.22090359	Eh
Virial Ratio	2.00237672
Dispersion correction	-0.022391161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90366	-9.98178	0.92188
y	-12.79284	12.97584	0.18300
z	5.06582	-5.32876	-0.26294
μ [Debye]			2.48068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51261523	Eh
Final Single Point Energy	-2653.53500639
Nuclear Repulsion	2671.18283868	Eh
Dispersion correction	-0.022391161	Eh

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