imibenconazole_cis_CONF4_gas

Title:	imibenconazole_cis_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437019
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_CONF4_gas
Cl	-1.305300	-0.729361	3.470834
Cl	3.810299	1.974950	-3.718286
Cl	-3.799676	3.479822	1.268766
S	1.653198	-2.933402	0.682326
N	-1.923925	-1.891719	-0.366295
N	0.404384	-0.649939	0.982369
N	-1.566642	-1.608026	-1.621054
N	-3.585843	-0.745798	-1.161899
C	-1.037368	-2.620980	0.492437
C	2.998069	-1.738609	0.935184
C	0.262774	-1.876098	0.740214
C	3.193950	-0.812815	-0.229319
C	3.517626	-1.309714	-1.487099
C	3.064803	0.561284	-0.070335
C	-0.630175	0.272725	1.048801
C	3.709886	-0.460801	-2.563333
C	3.258867	1.425819	-1.136134
C	-3.130936	-1.364409	-0.106155
C	-1.464087	0.389783	2.159819
C	-0.790843	1.194081	0.014261
C	3.578334	0.907047	-2.379784
C	-2.434544	1.375383	2.238754
C	-1.767198	2.169221	0.068138
C	-2.585238	2.257428	1.184122
C	-2.591617	-0.919900	-2.059359
H	-0.835257	-3.599452	0.053660
H	-1.534594	-2.783827	1.450321
H	3.880228	-2.360860	1.099067
H	2.803961	-1.188881	1.855530
H	3.606627	-2.378679	-1.638795
H	2.795420	0.966578	0.896025
H	3.956704	-0.858311	-3.537860
H	3.155035	2.493397	-0.999894
H	-3.621563	-1.453695	0.851122
H	-0.139020	1.119085	-0.845701
H	-3.067589	1.445198	3.111930
H	-1.891714	2.858499	-0.754786
H	-2.628355	-0.532834	-3.065397

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	1.731028
Cl2	C21	1.727950
Cl3	C24	1.725187
S4	C10	1.816630
S4	C11	1.747719
N5	C18	1.342611
N5	N7	1.335123
N5	C9	1.433606
N6	C15	1.387816
N6	C11	1.257839
N7	C25	1.310039
N8	C18	1.305456
N8	C25	1.350641
C9	H26	1.091229
C9	H27	1.091464
C9	C11	1.518753
C10	H28	1.091906
C10	H29	1.089457
C10	C12	1.500510
C12	C13	1.390570
C12	C14	1.389281
C13	H30	1.083337
C13	C16	1.384159
C14	H31	1.081981
C14	C17	1.386005
C15	C20	1.394627
C15	C19	1.394085
C16	C21	1.386364
C16	H32	1.081035
C17	H33	1.081233
C17	C21	1.384864
C18	H34	1.079382
C19	C22	1.385433
C20	C23	1.380967
C20	H35	1.081680
C22	C24	1.383098
C22	H36	1.080767
C23	C24	1.386503
C23	H37	1.080654
C25	H38	1.078556

Total SCF energy

	Value	Units
Total Energy	-2653.51120417	Eh
Nuclear Repulsion	2782.78070152	Eh
Electronic Energy	-5436.29190569	Eh
One Electron Energy	-9181.27172795	Eh
Two Electron Energy	3744.97982226	Eh
Potential Energy	-5300.74472685	Eh
Kinetic Energy	2647.23352268	Eh
Virial Ratio	2.00237141
Dispersion correction	-0.025515265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61178	-6.99385	0.61792
y	-12.01139	10.93233	-1.07906
z	-3.07855	3.83695	0.75840
μ [Debye]			3.70209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51120417	Eh
Final Single Point Energy	-2653.53671944
Nuclear Repulsion	2782.78070152	Eh
Dispersion correction	-0.025515265	Eh

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