imibenconazole_cis_CONF27_gas

Title:	imibenconazole_cis_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437027
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_CONF27_gas
Cl	-0.945141	1.621001	1.420837
Cl	3.388936	1.440824	2.752831
Cl	-0.959046	4.490179	-3.108493
S	-0.432674	-2.444134	-1.671892
N	-1.149826	-3.189505	1.409314
N	-1.913395	-0.569768	-0.252245
N	-0.552877	-4.384449	1.419234
N	0.267972	-3.079747	3.048947
C	-2.120020	-2.833924	0.404622
C	0.833384	-1.182792	-2.007863
C	-1.555562	-1.752527	-0.494415
C	1.450890	-0.549252	-0.794448
C	1.743134	-1.276736	0.353241
C	1.782331	0.800269	-0.830773
C	-1.616099	0.572876	-0.967003
C	2.336704	-0.672581	1.449144
C	2.389146	1.415839	0.250968
C	-0.643995	-2.417362	2.384063
C	-1.220342	1.718649	-0.271846
C	-1.822581	0.680294	-2.341512
C	2.658157	0.673716	1.389338
C	-1.010578	2.920179	-0.923432
C	-1.627425	1.878406	-3.006655
C	-1.216447	2.992445	-2.292138
C	0.284406	-4.276199	2.421762
H	-3.027174	-2.454795	0.873531
H	-2.360889	-3.742281	-0.146396
H	0.451682	-0.424544	-2.689742
H	1.580897	-1.759548	-2.560183
H	1.506388	-2.332342	0.401460
H	1.558278	1.387921	-1.713157
H	2.526690	-1.247611	2.344796
H	2.637300	2.467414	0.213476
H	-0.953760	-1.396471	2.549069
H	-2.158326	-0.188985	-2.893029
H	-0.690058	3.789387	-0.366840
H	-1.799680	1.944833	-4.071766
H	0.929593	-5.089831	2.713843

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	1.717686
Cl2	C21	1.726733
Cl3	C24	1.725079
S4	C10	1.818451
S4	C11	1.767951
N5	N7	1.335791
N5	C9	1.441222
N5	C18	1.342462
N6	C15	1.380181
N6	C11	1.259210
N7	C25	1.310658
N8	C25	1.350973
N8	C18	1.308628
C9	H26	1.089285
C9	H27	1.089381
C9	C11	1.515355
C10	H29	1.093838
C10	H28	1.088851
C10	C12	1.501687
C12	C14	1.390101
C12	C13	1.389903
C13	C16	1.385039
C13	H30	1.082902
C14	H31	1.083576
C14	C17	1.384671
C15	C19	1.397377
C15	C20	1.394076
C16	C21	1.385433
C16	H32	1.081178
C17	H33	1.081109
C17	C21	1.385280
C18	H34	1.079537
C19	C22	1.382838
C20	C23	1.384187
C20	H35	1.082840
C22	C24	1.385987
C22	H36	1.080764
C23	C24	1.385828
C23	H37	1.080993
C25	H38	1.078691

Total SCF energy

	Value	Units
Total Energy	-2653.50655511	Eh
Nuclear Repulsion	2867.43809316	Eh
Electronic Energy	-5520.94464827	Eh
One Electron Energy	-9350.15067074	Eh
Two Electron Energy	3829.20602247	Eh
Potential Energy	-5300.73658667	Eh
Kinetic Energy	2647.23003156	Eh
Virial Ratio	2.00237098
Dispersion correction	-0.028985320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80669	1.21609	-0.59059
y	-18.76041	18.65199	-0.10842
z	-6.24955	4.76210	-1.48746
μ [Debye]			4.07725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50655511	Eh
Final Single Point Energy	-2653.53554043
Nuclear Repulsion	2867.43809316	Eh
Dispersion correction	-0.028985320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License