imibenconazole_cis_CONF21_gas

Title:	imibenconazole_cis_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208878
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_CONF21_gas
Cl	-1.737142	-0.297321	-3.967882
Cl	3.203390	1.770573	3.391305
Cl	-3.683371	4.109925	-1.601839
S	0.799926	-3.009545	-0.766980
N	-0.935833	-1.960466	1.650079
N	-0.313331	-0.727999	-1.449784
N	-0.508934	-0.802646	2.162754
N	-0.000232	-2.496688	3.535203
C	-1.495333	-2.014647	0.325124
C	2.271392	-2.011643	-1.173439
C	-0.418188	-1.736021	-0.705503
C	2.576224	-1.054498	-0.062589
C	2.388365	0.312094	-0.225632
C	2.992505	-1.528185	1.178369
C	-1.158021	0.375636	-1.423209
C	2.591621	1.190545	0.828883
C	3.205068	-0.665465	2.236971
C	-0.609247	-2.964042	2.477575
C	-1.848436	0.724824	-2.586091
C	-1.259844	1.218931	-0.318334
C	2.990702	0.692921	2.056268
C	-2.631776	1.863682	-2.645002
C	-2.031440	2.367750	-0.368725
C	-2.715335	2.682839	-1.530607
C	0.039931	-1.169919	3.293615
H	-2.313805	-1.300594	0.240363
H	-1.903880	-3.015151	0.169987
H	2.103767	-1.506558	-2.122986
H	3.068274	-2.743730	-1.314303
H	2.063847	0.700810	-1.182112
H	3.127600	-2.591671	1.333082
H	2.430267	2.251067	0.694243
H	3.518393	-1.046466	3.198977
H	-0.835506	-3.998511	2.269412
H	-0.726225	0.964619	0.588407
H	-3.166484	2.107548	-3.551893
H	-2.098650	3.011202	0.497192
H	0.484304	-0.453230	3.966308

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	1.722357
Cl2	C21	1.728842
Cl3	C24	1.725903
S4	C10	1.823795
S4	C11	1.763362
N5	C9	1.439264
N5	C18	1.341109
N5	N7	1.336273
N6	C15	1.390042
N6	C11	1.257401
N7	C25	1.309576
N8	C25	1.349183
N8	C18	1.306865
C9	C11	1.516597
C9	H27	1.091781
C9	H26	1.089474
C10	C12	1.497677
C10	H29	1.091245
C10	H28	1.088507
C12	C14	1.391994
C12	C13	1.389046
C13	C16	1.387440
C13	H30	1.082250
C14	C17	1.382066
C14	H31	1.083139
C15	C19	1.396746
C15	C20	1.393651
C16	C21	1.383246
C16	H32	1.081143
C17	C21	1.387018
C17	H33	1.081106
C18	H34	1.079190
C19	C22	1.383506
C20	C23	1.384805
C20	H35	1.082406
C22	C24	1.385596
C22	H36	1.080664
C23	C24	1.384544
C23	H37	1.080907
C25	H38	1.078715

Total SCF energy

	Value	Units
Total Energy	-2653.50987555	Eh
Nuclear Repulsion	2790.35698390	Eh
Electronic Energy	-5443.86685946	Eh
One Electron Energy	-9196.46122602	Eh
Two Electron Energy	3752.59436656	Eh
Potential Energy	-5300.74548608	Eh
Kinetic Energy	2647.23561052	Eh
Virial Ratio	2.00237012
Dispersion correction	-0.026464510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59855	-8.70911	-0.11056
y	-14.37704	13.39719	-0.97985
z	7.43109	-7.83997	-0.40888
μ [Debye]			2.71332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50987555	Eh
Final Single Point Energy	-2653.53634006
Nuclear Repulsion	2790.3569839	Eh
Dispersion correction	-0.026464510	Eh

Report data

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