imibenconazole_cis_CONF6_gas

Title:	imibenconazole_cis_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437015
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_CONF6_gas
Cl	-1.421745	-0.253079	3.485717
Cl	4.000750	1.516945	-3.848665
Cl	-4.017910	3.459386	0.608830
S	1.724059	-2.700964	1.164041
N	-1.861594	-1.999196	-0.139436
N	0.365662	-0.462263	1.064864
N	-1.485341	-1.880675	-1.415011
N	-3.548522	-1.051238	-1.121175
C	-0.965992	-2.555325	0.831747
C	3.003420	-1.418180	1.298591
C	0.287823	-1.716325	1.007525
C	3.244304	-0.686989	0.010905
C	3.022078	0.681466	-0.079417
C	3.704862	-1.361948	-1.114438
C	-0.709491	0.408887	0.960590
C	3.257169	1.367640	-1.260610
C	3.940630	-0.692811	-2.302868
C	-3.095211	-1.493635	0.020106
C	-1.584822	0.650699	2.018407
C	-0.873967	1.156385	-0.204870
C	3.713666	0.673347	-2.368309
C	-2.598161	1.590336	1.922209
C	-1.892199	2.081632	-0.324732
C	-2.750418	2.296785	0.742775
C	-2.526454	-1.307773	-1.966126
H	-0.700939	-3.571451	0.535109
H	-1.484179	-2.615118	1.790464
H	3.894773	-1.961233	1.618661
H	2.723992	-0.736177	2.100763
H	2.647417	1.221486	0.779858
H	3.870317	-2.431792	-1.072510
H	3.080442	2.432760	-1.318340
H	4.295220	-1.228158	-3.172502
H	-3.605714	-1.468584	0.970865
H	-0.190924	0.984981	-1.025985
H	-3.263001	1.759716	2.757286
H	-2.018827	2.633479	-1.245229
H	-2.553849	-1.069035	-3.017565

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	1.731013
Cl2	C21	1.727868
Cl3	C24	1.725143
S4	C11	1.748366
S4	C10	1.816701
N5	C18	1.342705
N5	C9	1.433380
N5	N7	1.335180
N6	C11	1.257783
N6	C15	1.387707
N7	C25	1.309909
N8	C25	1.350694
N8	C18	1.305269
C9	H26	1.091219
C9	H27	1.091435
C9	C11	1.518839
C10	C12	1.500267
C10	H28	1.091724
C10	H29	1.089352
C12	C13	1.389321
C12	C14	1.390712
C13	H30	1.081825
C13	C16	1.386117
C14	C17	1.384087
C14	H31	1.083374
C15	C19	1.394150
C15	C20	1.394311
C16	C21	1.384713
C16	H32	1.081224
C17	H33	1.081015
C17	C21	1.386428
C18	H34	1.079437
C19	C22	1.385290
C20	C23	1.381031
C20	H35	1.081738
C22	C24	1.383227
C22	H36	1.080766
C23	C24	1.386507
C23	H37	1.080687
C25	H38	1.078550

Total SCF energy

	Value	Units
Total Energy	-2653.51123857	Eh
Nuclear Repulsion	2777.61968286	Eh
Electronic Energy	-5431.13092143	Eh
One Electron Energy	-9170.93612944	Eh
Two Electron Energy	3739.80520800	Eh
Potential Energy	-5300.74647215	Eh
Kinetic Energy	2647.23523358	Eh
Virial Ratio	2.00237078
Dispersion correction	-0.025418914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01226	-7.39152	0.62074
y	-11.87316	10.95103	-0.92213
z	-0.92011	1.85020	0.93009
μ [Debye]			3.68404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51123857	Eh
Final Single Point Energy	-2653.53665749
Nuclear Repulsion	2777.61968286	Eh
Dispersion correction	-0.025418914	Eh

Report data

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