imibenconazole_cis_CONF111_gas

Title:	imibenconazole_cis_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208916
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_CONF111_gas
Cl	-2.613498	-0.478379	-2.772791
Cl	4.487165	2.271018	2.031413
Cl	-2.896700	4.710976	-1.438245
S	0.484656	-2.925336	-0.283106
N	-1.742262	-2.412642	1.546843
N	-0.141422	-0.489396	-1.021643
N	-1.076638	-1.939094	2.602881
N	-1.801762	-4.023923	2.999895
C	-1.852528	-1.634657	0.347866
C	2.006187	-2.272844	-1.025426
C	-0.530137	-1.500378	-0.379545
C	2.618852	-1.142307	-0.247760
C	2.816849	-1.230727	1.125309
C	3.007581	0.020108	-0.901792
C	-0.847692	0.702116	-1.097854
C	3.391465	-0.186941	1.831265
C	3.589670	1.071211	-0.211672
C	-2.163119	-3.662857	1.798458
C	-1.980942	0.868910	-1.893558
C	-0.358464	1.818049	-0.418334
C	3.776141	0.961029	1.156569
C	-2.612549	2.097483	-2.007210
C	-0.984764	3.046082	-0.508883
C	-2.111255	3.180153	-1.307147
C	-1.140162	-2.935909	3.449889
H	-2.238438	-0.644525	0.592964
H	-2.574104	-2.115370	-0.315332
H	1.802995	-1.977124	-2.053926
H	2.673592	-3.137264	-1.055454
H	2.495386	-2.114289	1.662298
H	2.837180	0.119518	-1.966145
H	3.532832	-0.263280	2.900294
H	3.884357	1.971620	-0.732671
H	-2.720899	-4.253818	1.087859
H	0.531513	1.700966	0.186356
H	-3.487640	2.201396	-2.632762
H	-0.596372	3.895641	0.034784
H	-0.696868	-2.878017	4.431404

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	1.728689
Cl2	C21	1.728288
Cl3	C24	1.725552
S4	C10	1.814343
S4	C11	1.752030
N5	C9	1.433515
N5	C18	1.342933
N5	N7	1.335110
N6	C15	1.387201
N6	C11	1.259156
N7	C25	1.309617
N8	C25	1.350549
N8	C18	1.305526
C9	C11	1.515215
C9	H27	1.091599
C9	H26	1.090578
C10	C12	1.502743
C10	H29	1.092499
C10	H28	1.089289
C12	C13	1.390086
C12	C14	1.389272
C13	C16	1.384936
C13	H30	1.082764
C14	C17	1.385608
C14	H31	1.082481
C15	C20	1.395134
C15	C19	1.394712
C16	C21	1.386011
C16	H32	1.081034
C17	C21	1.385278
C17	H33	1.081211
C18	H34	1.079493
C19	C22	1.386087
C20	C23	1.381490
C20	H35	1.082320
C22	C24	1.383314
C22	H36	1.080693
C23	C24	1.387149
C23	H37	1.080820
C25	H38	1.078533

Total SCF energy

	Value	Units
Total Energy	-2653.51194365	Eh
Nuclear Repulsion	2722.60402239	Eh
Electronic Energy	-5376.11596604	Eh
One Electron Energy	-9060.60961868	Eh
Two Electron Energy	3684.49365263	Eh
Potential Energy	-5300.74452319	Eh
Kinetic Energy	2647.23257954	Eh
Virial Ratio	2.00237205
Dispersion correction	-0.022920605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48690	-6.56993	-0.08303
y	-15.63398	15.24428	-0.38971
z	5.01132	-5.83259	-0.82127
μ [Debye]			2.32023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51194365	Eh
Final Single Point Energy	-2653.53486425
Nuclear Repulsion	2722.60402239	Eh
Dispersion correction	-0.022920605	Eh

Report data

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