imibenconazole_cis_CONF2_gas

Title:	imibenconazole_cis_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208880
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_CONF2_gas
Cl	0.545558	0.788464	1.304256
Cl	4.601686	2.811746	0.682447
Cl	-3.809311	3.455952	-0.330313
S	1.321910	-3.220404	-0.337922
N	-2.232147	-2.117989	0.875149
N	-0.115917	-1.108686	-0.927775
N	-2.845784	-1.135962	1.541527
N	-4.251412	-2.088952	0.077460
C	-0.840735	-2.409631	1.076964
C	2.376832	-2.318141	-1.511667
C	0.013231	-2.075775	-0.132569
C	2.926103	-1.037667	-0.955944
C	2.666272	0.172784	-1.585001
C	3.712592	-1.036949	0.190735
C	-1.009482	-0.059248	-0.742447
C	3.183099	1.360300	-1.092636
C	4.231183	0.140954	0.699454
C	-3.086738	-2.674828	0.002533
C	-0.798093	0.920439	0.229238
C	-2.092967	0.097190	-1.602247
C	3.962042	1.336560	0.050901
C	-1.647571	2.006266	0.353489
C	-2.964175	1.162211	-1.475090
C	-2.733703	2.114906	-0.495708
C	-4.050803	-1.151585	1.030415
H	-0.717537	-3.463178	1.339024
H	-0.497964	-1.821678	1.929203
H	1.810608	-2.145821	-2.425877
H	3.175306	-3.025743	-1.745158
H	2.038060	0.196093	-2.465790
H	3.915673	-1.967595	0.706737
H	2.967485	2.297180	-1.586861
H	4.840613	0.131346	1.592392
H	-2.817411	-3.490175	-0.652355
H	-2.259231	-0.644537	-2.371665
H	-1.465859	2.749962	1.116066
H	-3.814529	1.250109	-2.136099
H	-4.815697	-0.466025	1.358241

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	1.725827
Cl2	C21	1.727475
Cl3	C24	1.727047
S4	C10	1.817860
S4	C11	1.750710
N5	C9	1.435901
N5	C18	1.342332
N5	N7	1.336034
N6	C15	1.390728
N6	C11	1.258687
N7	C25	1.309026
N8	C25	1.351675
N8	C18	1.305883
C9	C11	1.517790
C9	H26	1.092618
C9	H27	1.090638
C10	C12	1.500047
C10	H29	1.092144
C10	H28	1.089075
C12	C14	1.390481
C12	C13	1.388674
C13	C16	1.385542
C13	H30	1.082120
C14	C17	1.383903
C14	H31	1.083329
C15	C19	1.395938
C15	C20	1.392002
C16	C21	1.383833
C16	H32	1.080968
C17	C21	1.386554
C17	H33	1.081127
C18	H34	1.079910
C19	C22	1.384222
C20	C23	1.381826
C20	H35	1.081576
C22	C24	1.382975
C22	H36	1.080568
C23	C24	1.385617
C23	H37	1.080630
C25	H38	1.078205

Total SCF energy

	Value	Units
Total Energy	-2653.50887400	Eh
Nuclear Repulsion	2836.66118694	Eh
Electronic Energy	-5490.17006093	Eh
One Electron Energy	-9289.29975132	Eh
Two Electron Energy	3799.12969039	Eh
Potential Energy	-5300.75150991	Eh
Kinetic Energy	2647.24263591	Eh
Virial Ratio	2.00236708
Dispersion correction	-0.027149483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20664	0.55075	0.75739
y	-19.26143	17.83660	-1.42484
z	-7.07523	6.60443	-0.47080
μ [Debye]			4.27253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.508874	Eh
Final Single Point Energy	-2653.53602348
Nuclear Repulsion	2836.66118694	Eh
Dispersion correction	-0.027149483	Eh

Report data

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