imibenconazole_cis_CONF36_gas

Title:	imibenconazole_cis_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437021
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_CONF36_gas
Cl	0.692878	1.509639	1.102688
Cl	5.191786	2.244086	0.422842
Cl	-3.414973	4.465398	-0.699540
S	0.551154	-2.925957	0.011516
N	-2.382271	-2.682303	1.039119
N	-0.349106	-0.573839	-0.739672
N	-3.211128	-2.710951	-0.007353
N	-3.435990	-4.570066	1.225510
C	-1.486016	-1.573119	1.218808
C	1.749538	-2.389594	-1.244890
C	-0.482014	-1.514240	0.085906
C	2.602460	-1.231996	-0.816168
C	2.634592	-0.066333	-1.570556
C	3.387201	-1.304262	0.329287
C	-1.110282	0.588541	-0.678360
C	3.433183	1.003813	-1.202570
C	4.185647	-0.241252	0.715612
C	-2.525022	-3.802963	1.762807
C	-0.699327	1.672509	0.097988
C	-2.262556	0.726949	-1.446964
C	4.203271	0.910212	-0.056412
C	-1.400914	2.867071	0.093785
C	-2.976446	1.911729	-1.456689
C	-2.536924	2.978999	-0.689407
C	-3.823901	-3.859138	0.145979
H	-0.964581	-1.696689	2.168788
H	-2.061146	-0.648410	1.263481
H	1.209226	-2.166151	-2.163996
H	2.353781	-3.280907	-1.426500
H	2.013108	0.017767	-2.452401
H	3.369348	-2.198259	0.941008
H	3.442536	1.908470	-1.794225
H	4.791353	-0.306649	1.608823
H	-1.954401	-4.007281	2.656016
H	-2.598574	-0.116288	-2.035094
H	-1.064626	3.694990	0.701560
H	-3.872214	2.001750	-2.054740
H	-4.580996	-4.196739	-0.544056

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	1.724582
Cl2	C21	1.728024
Cl3	C24	1.726399
S4	C11	1.750975
S4	C10	1.817241
N5	C9	1.437307
N5	N7	1.335263
N5	C18	1.341634
N6	C11	1.258411
N6	C15	1.390782
N7	C25	1.310471
N8	C18	1.306521
N8	C25	1.349548
C9	H27	1.089888
C9	H26	1.090700
C9	C11	1.514910
C10	H29	1.092031
C10	H28	1.089321
C10	C12	1.500437
C12	C14	1.390363
C12	C13	1.388850
C13	C16	1.385054
C13	H30	1.082112
C14	H31	1.083398
C14	C17	1.384469
C15	C19	1.395201
C15	C20	1.391993
C16	C21	1.384007
C16	H32	1.080994
C17	H33	1.081195
C17	C21	1.386435
C18	H34	1.079433
C19	C22	1.385359
C20	H35	1.081598
C20	C23	1.383270
C22	C24	1.384354
C22	H36	1.080708
C23	H37	1.080819
C23	C24	1.385989
C25	H38	1.078571

Total SCF energy

	Value	Units
Total Energy	-2653.51179541	Eh
Nuclear Repulsion	2736.68415686	Eh
Electronic Energy	-5390.19595228	Eh
One Electron Energy	-9089.05114441	Eh
Two Electron Energy	3698.85519213	Eh
Potential Energy	-5300.74775444	Eh
Kinetic Energy	2647.23595903	Eh
Virial Ratio	2.00237071
Dispersion correction	-0.023578232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47700	3.70745	0.23045
y	-21.29988	20.84941	-0.45047
z	-3.86311	3.91072	0.04761
μ [Debye]			1.29181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51179541	Eh
Final Single Point Energy	-2653.53537365
Nuclear Repulsion	2736.68415686	Eh
Dispersion correction	-0.023578232	Eh

Report data

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