imibenconazole_cis_CONF44_gas

Title:	imibenconazole_cis_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437018
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_CONF44_gas
Cl	0.874412	1.866537	0.762762
Cl	5.339754	2.161387	0.380805
Cl	-3.669119	4.351352	-0.658513
S	0.514513	-2.919858	0.213540
N	-2.507016	-2.786177	1.004818
N	-0.357135	-0.523207	-0.429995
N	-3.240694	-2.741806	-0.109643
N	-3.539244	-4.694737	0.947422
C	-1.634204	-1.695592	1.346160
C	1.680661	-2.380375	-1.065396
C	-0.546324	-1.527767	0.303093
C	2.572883	-1.238491	-0.672253
C	3.282719	-1.246340	0.522214
C	2.734313	-0.161269	-1.533510
C	-1.181527	0.596294	-0.426361
C	4.134220	-0.205237	0.852414
C	3.589629	0.882589	-1.224385
C	-2.692078	-3.962974	1.621322
C	-0.691971	1.813212	0.051070
C	-2.465363	0.566426	-0.966465
C	4.284391	0.855196	-0.027417
C	-1.452568	2.968045	-0.014325
C	-3.234149	1.715270	-1.041940
C	-2.721060	2.911202	-0.568083
C	-3.845594	-3.904541	-0.101678
H	-1.180727	-1.912737	2.314728
H	-2.213321	-0.777594	1.442651
H	1.112147	-2.141563	-1.964033
H	2.266001	-3.278029	-1.278561
H	3.162161	-2.068194	1.217406
H	2.169793	-0.123623	-2.456401
H	4.678148	-0.218085	1.786740
H	3.698992	1.719358	-1.899953
H	-2.196856	-4.233585	2.541500
H	-2.859627	-0.375334	-1.325766
H	-1.057203	3.898976	0.366504
H	-4.227890	1.676175	-1.465279
H	-4.533127	-4.193870	-0.880671

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	1.721309
Cl2	C21	1.728170
Cl3	C24	1.726565
S4	C11	1.752516
S4	C10	1.812904
N5	C9	1.437947
N5	C18	1.341334
N5	N7	1.335019
N6	C11	1.257915
N6	C15	1.390294
N7	C25	1.310695
N8	C25	1.348655
N8	C18	1.306640
C9	H27	1.089682
C9	H26	1.091292
C9	C11	1.516455
C10	H29	1.092632
C10	H28	1.089857
C10	C12	1.501506
C12	C13	1.389489
C12	C14	1.388607
C13	H30	1.083176
C13	C16	1.384912
C14	C17	1.384472
C14	H31	1.082510
C15	C19	1.395885
C15	C20	1.393140
C16	H32	1.081197
C16	C21	1.386064
C17	C21	1.384260
C17	H33	1.080988
C18	H34	1.079446
C19	C22	1.384350
C20	H35	1.082337
C20	C23	1.384403
C22	C24	1.385262
C22	H36	1.080730
C23	H37	1.080863
C23	C24	1.384938
C25	H38	1.078537

Total SCF energy

	Value	Units
Total Energy	-2653.51196028	Eh
Nuclear Repulsion	2721.04792906	Eh
Electronic Energy	-5374.55988935	Eh
One Electron Energy	-9057.89072038	Eh
Two Electron Energy	3683.33083104	Eh
Potential Energy	-5300.74918615	Eh
Kinetic Energy	2647.23722587	Eh
Virial Ratio	2.00237030
Dispersion correction	-0.023190939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43854	4.50384	0.06531
y	-22.35917	21.73560	-0.62357
z	-2.28712	2.53784	0.25072
μ [Debye]			1.71635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51196028	Eh
Final Single Point Energy	-2653.53515122
Nuclear Repulsion	2721.04792906	Eh
Dispersion correction	-0.023190939	Eh

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