imibenconazole_cis_CONF24_gas

Title:	imibenconazole_cis_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208875
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_CONF24_gas
Cl	-0.355333	1.144058	4.008981
Cl	2.439813	0.851257	-4.254890
Cl	-2.878062	4.700852	0.874371
S	0.893657	-2.831081	1.327998
N	-1.683023	-2.515348	-0.402007
N	0.132219	-0.326778	1.513667
N	-1.364421	-1.771062	-1.463214
N	-1.713272	-3.896439	-2.076379
C	-1.655130	-1.948597	0.919159
C	2.446339	-1.912865	1.077612
C	-0.251502	-1.501086	1.277405
C	2.473370	-1.222799	-0.253301
C	2.396445	-1.956021	-1.433362
C	2.543162	0.162111	-0.333045
C	-0.651417	0.807408	1.353082
C	2.392644	-1.326991	-2.665148
C	2.538324	0.808353	-1.559989
C	-1.874440	-3.786414	-0.784228
C	-0.902762	1.632882	2.449801
C	-1.099450	1.220777	0.099240
C	2.461086	0.057154	-2.719875
C	-1.592971	2.824267	2.312204
C	-1.782953	2.414796	-0.053551
C	-2.027456	3.209422	1.054199
C	-1.397666	-2.637811	-2.444983
H	-1.984857	-2.715275	1.623228
H	-2.351928	-1.113119	0.982386
H	3.224299	-2.674760	1.154621
H	2.579480	-1.212658	1.900677
H	2.317441	-3.035639	-1.393964
H	2.588360	0.750235	0.574051
H	2.331797	-1.906391	-3.575880
H	2.585185	1.887260	-1.609369
H	-2.130163	-4.579135	-0.097781
H	-0.898821	0.594184	-0.760276
H	-1.784665	3.443336	3.176950
H	-2.120926	2.722765	-1.032956
H	-1.190939	-2.350551	-3.463723

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	1.723273
Cl2	C21	1.728387
Cl3	C24	1.726335
S4	C10	1.821163
S4	C11	1.755801
N5	C9	1.437868
N5	C18	1.341023
N5	N7	1.334777
N6	C15	1.387894
N6	C11	1.257800
N7	C25	1.310049
N8	C25	1.348933
N8	C18	1.306803
C9	C11	1.516172
C9	H26	1.091892
C9	H27	1.089747
C10	C12	1.499417
C10	H28	1.091621
C10	H29	1.088785
C12	C13	1.391429
C12	C14	1.388959
C13	C16	1.383109
C13	H30	1.083222
C14	C17	1.386739
C14	H31	1.082015
C15	C19	1.395483
C15	C20	1.394176
C16	C21	1.386916
C16	H32	1.081129
C17	C21	1.384052
C17	H33	1.081053
C18	H34	1.079356
C19	C22	1.383734
C20	C23	1.384270
C20	H35	1.082423
C22	C24	1.385532
C22	H36	1.080638
C23	C24	1.385035
C23	H37	1.080881
C25	H38	1.078464

Total SCF energy

	Value	Units
Total Energy	-2653.51146660	Eh
Nuclear Repulsion	2768.81857206	Eh
Electronic Energy	-5422.33003866	Eh
One Electron Energy	-9153.40125338	Eh
Two Electron Energy	3731.07121473	Eh
Potential Energy	-5300.74818358	Eh
Kinetic Energy	2647.23671698	Eh
Virial Ratio	2.00237030
Dispersion correction	-0.024793811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23806	-4.26390	-0.02584
y	-18.10134	17.31813	-0.78321
z	-3.41669	4.25383	0.83714
μ [Debye]			2.91464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5114666	Eh
Final Single Point Energy	-2653.53626041
Nuclear Repulsion	2768.81857206	Eh
Dispersion correction	-0.024793811	Eh

Report data

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