imibenconazole_cis_CONF1_gas

Title:	imibenconazole_cis_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208923
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_CONF1_gas
Cl	0.506093	0.734300	1.339060
Cl	4.524562	2.794281	0.799630
Cl	-3.746472	3.495982	-0.407530
S	1.332849	-3.242863	-0.413902
N	-2.191165	-2.100163	0.912312
N	-0.118528	-1.125445	-0.942194
N	-2.968102	-2.673042	-0.010379
N	-4.112873	-1.115535	1.127811
C	-0.815330	-2.476761	1.039183
C	2.378183	-2.296519	-1.559880
C	0.015215	-2.112462	-0.175331
C	2.914359	-1.027539	-0.965920
C	2.639201	0.198440	-1.557809
C	3.699414	-1.050881	0.181538
C	-1.007981	-0.077430	-0.755091
C	3.136480	1.377676	-1.027098
C	4.199543	0.118448	0.727848
C	-2.889364	-1.167385	1.579663
C	-0.800510	0.900930	0.219589
C	-2.080203	0.092820	-1.628615
C	3.912735	1.329978	0.117648
C	-1.632551	2.003242	0.327483
C	-2.931358	1.175214	-1.519520
C	-2.700276	2.130621	-0.542428
C	-4.109713	-2.051940	0.154708
H	-0.753980	-3.551800	1.219577
H	-0.389631	-1.974426	1.909911
H	1.808622	-2.102111	-2.467626
H	3.183096	-2.988539	-1.816814
H	2.013398	0.239227	-2.439664
H	3.916449	-1.993971	0.668524
H	2.907222	2.325844	-1.492856
H	4.808496	0.089711	1.620820
H	-2.464953	-0.564726	2.368295
H	-2.246323	-0.653763	-2.392938
H	-1.448996	2.747498	1.089431
H	-3.770250	1.277629	-2.193108
H	-4.976283	-2.286001	-0.443287

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	1.728639
Cl2	C21	1.727314
Cl3	C24	1.725379
S4	C10	1.817018
S4	C11	1.752393
N5	C9	1.432077
N5	C18	1.342726
N5	N7	1.335358
N6	C15	1.387253
N6	C11	1.257048
N7	C25	1.310075
N8	C25	1.350479
N8	C18	1.305310
C9	C11	1.515771
C9	H26	1.091794
C9	H27	1.091663
C10	C12	1.500194
C10	H29	1.092150
C10	H28	1.089127
C12	C14	1.390509
C12	C13	1.388909
C13	C16	1.385474
C13	H30	1.082110
C14	C17	1.384165
C14	H31	1.083364
C15	C19	1.396508
C15	C20	1.393445
C16	C21	1.383940
C16	H32	1.080977
C17	C21	1.386509
C17	H33	1.081225
C18	H34	1.079473
C19	C22	1.385289
C20	C23	1.381283
C20	H35	1.081282
C22	C24	1.383115
C22	H36	1.080821
C23	C24	1.385969
C23	H37	1.080717
C25	H38	1.078576

Total SCF energy

	Value	Units
Total Energy	-2653.51069565	Eh
Nuclear Repulsion	2840.53098638	Eh
Electronic Energy	-5494.04168203	Eh
One Electron Energy	-9296.87668787	Eh
Two Electron Energy	3802.83500584	Eh
Potential Energy	-5300.75497977	Eh
Kinetic Energy	2647.24428412	Eh
Virial Ratio	2.00236715
Dispersion correction	-0.027254684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48396	0.26613	0.75009
y	-18.26654	17.25879	-1.00775
z	-6.29151	6.15344	-0.13808
μ [Debye]			3.21240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51069565	Eh
Final Single Point Energy	-2653.53795034
Nuclear Repulsion	2840.53098638	Eh
Dispersion correction	-0.027254684	Eh

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