imibenconazole_cis_CONF137_gas

Title:	imibenconazole_cis_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208899
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_CONF137_gas
Cl	-2.468829	-0.476259	-3.108772
Cl	3.565041	1.875794	3.173720
Cl	-3.091306	4.547401	-1.329353
S	0.558210	-3.025448	-0.700246
N	-1.659305	-2.368996	1.263233
N	-0.104296	-0.540305	-1.222628
N	-1.903922	-3.640349	1.589860
N	-0.976520	-2.549317	3.315632
C	-1.847963	-1.887649	-0.078824
C	2.149481	-2.207644	-1.007303
C	-0.506701	-1.632818	-0.739087
C	2.504766	-1.197803	0.047329
C	2.933384	0.071667	-0.320527
C	2.414689	-1.502141	1.401979
C	-0.861968	0.622840	-1.231971
C	3.272144	1.019114	0.633085
C	2.738190	-0.563332	2.367974
C	-1.094263	-1.733214	2.301442
C	-1.954605	0.811686	-2.079773
C	-0.473795	1.689244	-0.420981
C	3.167279	0.695720	1.976317
C	-2.639024	2.016269	-2.119081
C	-1.156307	2.890847	-0.436449
C	-2.237305	3.049315	-1.290642
C	-1.485939	-3.702119	2.829920
H	-2.444038	-0.974810	-0.066936
H	-2.407219	-2.645631	-0.626296
H	2.137344	-1.754832	-1.997683
H	2.869121	-3.029279	-1.027380
H	2.989021	0.336143	-1.368874
H	2.063651	-2.476844	1.717869
H	3.603492	2.003630	0.332573
H	2.653360	-0.810947	3.417147
H	-0.790156	-0.697400	2.268851
H	0.387849	1.559612	0.221555
H	-3.479865	2.139460	-2.786795
H	-0.845031	3.701572	0.207140
H	-1.554942	-4.609617	3.408486

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	1.726866
Cl2	C21	1.727589
Cl3	C24	1.724841
S4	C10	1.815277
S4	C11	1.753557
N5	C9	1.438195
N5	C18	1.342151
N5	N7	1.335238
N6	C15	1.388186
N6	C11	1.260685
N7	C25	1.310066
N8	C25	1.350695
N8	C18	1.307084
C9	C11	1.516532
C9	H26	1.090285
C9	H27	1.089509
C10	C12	1.502749
C10	H29	1.092414
C10	H28	1.089054
C12	C14	1.391335
C12	C13	1.389455
C13	C16	1.386286
C13	H30	1.082624
C14	C17	1.385338
C14	H31	1.083079
C15	C19	1.395810
C15	C20	1.394848
C16	C21	1.385587
C16	H32	1.081374
C17	C21	1.386623
C17	H33	1.081329
C18	H34	1.080025
C19	C22	1.386000
C20	C23	1.381996
C20	H35	1.082630
C22	C24	1.383789
C22	H36	1.080755
C23	C24	1.386836
C23	H37	1.080914
C25	H38	1.078449

Total SCF energy

	Value	Units
Total Energy	-2653.51046153	Eh
Nuclear Repulsion	2758.86710264	Eh
Electronic Energy	-5412.37756418	Eh
One Electron Energy	-9132.69922745	Eh
Two Electron Energy	3720.32166327	Eh
Potential Energy	-5300.73769073	Eh
Kinetic Energy	2647.22722920	Eh
Virial Ratio	2.00237351
Dispersion correction	-0.024797076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55976	-8.26449	0.29527
y	-13.96839	14.01669	0.04829
z	4.66532	-5.46223	-0.79691
μ [Debye]			2.16363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51046153	Eh
Final Single Point Energy	-2653.53525861
Nuclear Repulsion	2758.86710264	Eh
Dispersion correction	-0.024797076	Eh

Report data

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