imibenconazole_cis_CONF100_gas

Title:	imibenconazole_cis_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208921
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_CONF100_gas
Cl	-2.012756	0.556104	3.353999
Cl	3.446113	1.035449	-3.820414
Cl	-2.770569	4.956920	0.379595
S	0.718381	-2.649686	1.387390
N	-1.725732	-2.533001	-0.346948
N	0.136970	-0.090581	1.323023
N	-2.013347	-3.826297	-0.182034
N	-1.307957	-3.438411	-2.274694
C	-1.736697	-1.615571	0.759002
C	2.338891	-1.834763	1.346196
C	-0.324207	-1.254678	1.176139
C	2.613285	-1.129816	0.047844
C	2.412338	-1.760011	-1.176103
C	3.080138	0.178638	0.051765
C	-0.603374	1.063165	1.102999
C	2.666817	-1.101489	-2.368132
C	3.348427	0.848766	-1.131734
C	-1.293153	-2.319677	-1.599393
C	-1.597599	1.508785	1.974929
C	-0.292759	1.864048	0.004116
C	3.134819	0.203372	-2.338889
C	-2.262429	2.706315	1.761903
C	-0.957792	3.052323	-0.231013
C	-1.940774	3.469992	0.653897
C	-1.754724	-4.329537	-1.363612
H	-2.263774	-2.095454	1.583216
H	-2.288545	-0.714346	0.489565
H	3.047248	-2.650156	1.509936
H	2.421729	-1.151235	2.190016
H	2.030206	-2.772944	-1.209307
H	3.222703	0.694398	0.992772
H	2.501365	-1.601325	-3.312536
H	3.710011	1.867690	-1.113325
H	-0.984105	-1.350827	-1.962667
H	0.492883	1.537479	-0.665365
H	-3.026691	3.031080	2.453579
H	-0.709100	3.653312	-1.094284
H	-1.899367	-5.376204	-1.579302

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	1.726786
Cl2	C21	1.727476
Cl3	C24	1.724748
S4	C10	1.814345
S4	C11	1.754327
N5	C9	1.436984
N5	C18	1.342107
N5	N7	1.335116
N6	C15	1.388398
N6	C11	1.260707
N7	C25	1.310062
N8	C25	1.350473
N8	C18	1.306834
C9	C11	1.516369
C9	H27	1.090568
C9	H26	1.089691
C10	C12	1.502651
C10	H28	1.092450
C10	H29	1.089084
C12	C13	1.391248
C12	C14	1.389251
C13	C16	1.385404
C13	H30	1.083125
C14	C17	1.386261
C14	H31	1.082510
C15	C19	1.395465
C15	C20	1.394790
C16	C21	1.386558
C16	H32	1.081254
C17	C21	1.385419
C17	H33	1.081336
C18	H34	1.079884
C19	C22	1.386166
C20	C23	1.381865
C20	H35	1.082629
C22	C24	1.383597
C22	H36	1.080733
C23	C24	1.386999
C23	H37	1.080866
C25	H38	1.078404

Total SCF energy

	Value	Units
Total Energy	-2653.51084483	Eh
Nuclear Repulsion	2749.78214076	Eh
Electronic Energy	-5403.29298559	Eh
One Electron Energy	-9114.52469384	Eh
Two Electron Energy	3711.23170825	Eh
Potential Energy	-5300.74276558	Eh
Kinetic Energy	2647.23192075	Eh
Virial Ratio	2.00237188
Dispersion correction	-0.024348910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70998	-7.33040	0.37958
y	-15.19435	15.47934	0.28499
z	-1.60188	2.25459	0.65271
μ [Debye]			2.05136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51084483	Eh
Final Single Point Energy	-2653.53519374
Nuclear Repulsion	2749.78214076	Eh
Dispersion correction	-0.024348910	Eh

Report data

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