imibenconazole_cis_CONF118_gas

Title:	imibenconazole_cis_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437057
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_CONF118_gas
Cl	-2.015835	1.191723	3.023858
Cl	4.191299	0.561740	-3.635110
Cl	-2.971891	4.890266	-0.744422
S	0.661205	-2.344121	1.592379
N	-1.911195	-2.791754	0.304637
N	0.039702	0.148851	1.065446
N	-1.524437	-3.067603	-0.943417
N	-2.180344	-4.936760	0.108440
C	-1.818997	-1.457511	0.818818
C	2.242872	-1.457058	1.680334
C	-0.394903	-1.032732	1.115859
C	2.721420	-0.958937	0.347001
C	3.049417	0.380216	0.175824
C	2.854652	-1.820344	-0.736196
C	-0.723244	1.230856	0.648660
C	3.509134	0.855285	-1.042191
C	3.307122	-1.361089	-1.961543
C	-2.294298	-3.922042	0.921514
C	-1.681718	1.841505	1.457184
C	-0.470054	1.796152	-0.601199
C	3.633042	-0.021561	-2.107280
C	-2.372460	2.967734	1.038757
C	-1.159167	2.910899	-1.039197
C	-2.109333	3.493341	-0.213666
C	-1.703688	-4.362449	-1.017547
H	-2.398811	-1.396726	1.741905
H	-2.265407	-0.765616	0.103772
H	2.933746	-2.192948	2.097643
H	2.153154	-0.642555	2.398081
H	2.930344	1.070916	1.000568
H	2.582028	-2.863540	-0.634029
H	3.759686	1.900204	-1.162558
H	3.401130	-2.038613	-2.798697
H	-2.644504	-3.949114	1.942306
H	0.286014	1.340191	-1.227015
H	-3.109639	3.422716	1.684847
H	-0.955806	3.326450	-2.015979
H	-1.490333	-4.915684	-1.918408

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	1.728675
Cl2	C21	1.728050
Cl3	C24	1.725430
S4	C10	1.815568
S4	C11	1.749908
N5	C18	1.343449
N5	C9	1.432860
N5	N7	1.335408
N6	C11	1.259985
N6	C15	1.387996
N7	C25	1.309295
N8	C25	1.350881
N8	C18	1.305269
C9	H27	1.090546
C9	H26	1.091773
C9	C11	1.515491
C10	H29	1.089323
C10	C12	1.501636
C10	H28	1.092240
C12	C14	1.390356
C12	C13	1.389322
C13	C16	1.385854
C13	H30	1.082334
C14	C17	1.384601
C14	H31	1.083060
C15	C20	1.394924
C15	C19	1.394731
C16	H32	1.081259
C16	C21	1.385145
C17	H33	1.081066
C17	C21	1.386289
C18	H34	1.079534
C19	C22	1.385856
C20	H35	1.082213
C20	C23	1.381803
C22	H36	1.080682
C22	C24	1.383496
C23	H37	1.080806
C23	C24	1.386923
C25	H38	1.078490

Total SCF energy

	Value	Units
Total Energy	-2653.51249312	Eh
Nuclear Repulsion	2706.91737974	Eh
Electronic Energy	-5360.42987285	Eh
One Electron Energy	-9029.18012182	Eh
Two Electron Energy	3668.75024897	Eh
Potential Energy	-5300.74316889	Eh
Kinetic Energy	2647.23067577	Eh
Virial Ratio	2.00237298
Dispersion correction	-0.022397200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89567	-5.81739	0.07828
y	-15.98661	16.15436	0.16775
z	2.80444	-1.95134	0.85310
μ [Debye]			2.21888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51249312	Eh
Final Single Point Energy	-2653.53489032
Nuclear Repulsion	2706.91737974	Eh
Dispersion correction	-0.022397200	Eh

Report data

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