imibenconazole_cis_CONF14_gas

Title:	imibenconazole_cis_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437048
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_CONF14_gas
Cl	-1.550934	-0.706192	3.397321
Cl	4.388797	1.965752	-3.517999
Cl	-4.315223	3.211793	0.993110
S	1.671831	-2.711008	0.826985
N	-1.829531	-1.886752	-0.544909
N	0.284072	-0.488768	1.011997
N	-3.066642	-1.473185	-0.255672
N	-2.519346	-0.907422	-2.355036
C	-1.008009	-2.539880	0.437004
C	2.939976	-1.463430	1.197451
C	0.228007	-1.725369	0.779938
C	3.284294	-0.606669	0.016010
C	3.923502	-1.155050	-1.091689
C	2.990134	0.751437	0.008738
C	-0.829525	0.347337	1.012956
C	4.265649	-0.372800	-2.180825
C	3.328652	1.549400	-1.073574
C	-1.517452	-1.538189	-1.803220
C	-1.743963	0.375883	2.064000
C	-1.002005	1.256714	-0.027925
C	3.964510	0.980902	-2.164333
C	-2.810493	1.258614	2.070189
C	-2.072835	2.129223	-0.048640
C	-2.974199	2.124216	1.004421
C	-3.441095	-0.891199	-1.366992
H	-0.722132	-3.532735	0.083228
H	-1.614782	-2.673073	1.332832
H	3.802455	-2.044767	1.528273
H	2.595183	-0.868480	2.042334
H	4.157454	-2.212949	-1.110879
H	2.483528	1.193837	0.855720
H	4.765148	-0.808981	-3.034675
H	3.098193	2.605762	-1.066432
H	-0.564500	-1.760082	-2.260427
H	-0.284803	1.259417	-0.837998
H	-3.510222	1.257272	2.893564
H	-2.203261	2.808814	-0.878676
H	-4.414730	-0.439674	-1.471254

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	1.727973
Cl2	C21	1.726951
Cl3	C24	1.726643
S4	C11	1.748807
S4	C10	1.817110
N5	N7	1.336091
N5	C18	1.342474
N5	C9	1.437229
N6	C11	1.259435
N6	C15	1.392541
N7	C25	1.309181
N8	C25	1.351338
N8	C18	1.306200
C9	H26	1.092082
C9	H27	1.090148
C9	C11	1.519463
C10	H28	1.091451
C10	H29	1.089346
C10	C12	1.499466
C12	C13	1.391512
C12	C14	1.389617
C13	H30	1.083629
C13	C16	1.383906
C14	H31	1.081548
C14	C17	1.386629
C15	C19	1.393451
C15	C20	1.392892
C16	C21	1.386891
C16	H32	1.081117
C17	H33	1.081232
C17	C21	1.384652
C18	H34	1.079996
C19	C22	1.384463
C20	C23	1.381441
C20	H35	1.081945
C22	C24	1.382725
C22	H36	1.080541
C23	C24	1.386153
C23	H37	1.080655
C25	H38	1.078291

Total SCF energy

	Value	Units
Total Energy	-2653.51063160	Eh
Nuclear Repulsion	2762.79956439	Eh
Electronic Energy	-5416.31019599	Eh
One Electron Energy	-9141.11941594	Eh
Two Electron Energy	3724.80921995	Eh
Potential Energy	-5300.74003893	Eh
Kinetic Energy	2647.22940734	Eh
Virial Ratio	2.00237275
Dispersion correction	-0.025164465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02629	-7.96057	1.06573
y	-10.95163	9.92742	-1.02420
z	-3.23949	3.71992	0.48043
μ [Debye]			3.95050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5106316	Eh
Final Single Point Energy	-2653.53579606
Nuclear Repulsion	2762.79956439	Eh
Dispersion correction	-0.025164465	Eh

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