imibenconazole_cis_CONF32_gas

Title:	imibenconazole_cis_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208866
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_CONF32_gas
Cl	-1.911706	0.947135	3.583437
Cl	2.819781	-0.036767	-4.217299
Cl	-3.733763	4.303557	-0.190052
S	1.263389	-2.086058	2.119965
N	-0.973567	-2.288950	-0.171404
N	0.177967	0.247637	1.565963
N	-0.839800	-1.485307	-1.230207
N	-0.326648	-3.595785	-1.779739
C	-1.249388	-1.732963	1.127562
C	2.728405	-1.093528	1.693434
C	-0.013805	-0.993890	1.603020
C	2.797606	-0.828401	0.219340
C	2.785534	0.472288	-0.266578
C	2.837529	-1.880136	-0.690751
C	-0.793019	1.148772	1.133476
C	2.808241	0.725657	-1.630457
C	2.854730	-1.644925	-2.053165
C	-0.647689	-3.544323	-0.514313
C	-1.788811	1.609805	1.992848
C	-0.741579	1.675327	-0.154506
C	2.833772	-0.337784	-2.515598
C	-2.694144	2.581208	1.595963
C	-1.641439	2.639277	-0.567564
C	-2.611193	3.092582	0.313466
C	-0.458188	-2.310367	-2.171913
H	-1.501619	-2.545392	1.810424
H	-2.107568	-1.065941	1.059064
H	3.572248	-1.693642	2.038905
H	2.713878	-0.170983	2.271260
H	2.741245	1.303202	0.425448
H	2.824409	-2.903529	-0.336709
H	2.794508	1.742499	-1.998016
H	2.869972	-2.471747	-2.749166
H	-0.665049	-4.370096	0.179673
H	0.010156	1.303178	-0.835979
H	-3.455491	2.925061	2.281274
H	-1.592290	3.031474	-1.573448
H	-0.265104	-1.973535	-3.178097

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	1.727486
Cl2	C21	1.728176
Cl3	C24	1.726312
S4	C10	1.820252
S4	C11	1.758206
N5	C9	1.439622
N5	C18	1.341546
N5	N7	1.335964
N6	C15	1.393522
N6	C11	1.256797
N7	C25	1.308878
N8	C25	1.350334
N8	C18	1.306529
C9	C11	1.516230
C9	H26	1.090854
C9	H27	1.089074
C10	C12	1.499345
C10	H28	1.091585
C10	H29	1.088661
C12	C14	1.391404
C12	C13	1.388544
C13	C16	1.387400
C13	H30	1.082257
C14	C17	1.382676
C14	H31	1.082983
C15	C19	1.393798
C15	C20	1.392409
C16	C21	1.383847
C16	H32	1.081321
C17	C21	1.386687
C17	H33	1.080872
C18	H34	1.078804
C19	C22	1.385918
C20	C23	1.381870
C20	H35	1.080743
C22	C24	1.383179
C22	H36	1.080525
C23	C24	1.386406
C23	H37	1.080757
C25	H38	1.078491

Total SCF energy

	Value	Units
Total Energy	-2653.50951948	Eh
Nuclear Repulsion	2804.64050127	Eh
Electronic Energy	-5458.15002076	Eh
One Electron Energy	-9224.99183202	Eh
Two Electron Energy	3766.84181127	Eh
Potential Energy	-5300.75496555	Eh
Kinetic Energy	2647.24544607	Eh
Virial Ratio	2.00236626
Dispersion correction	-0.026841981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09459	-10.79702	0.29757
y	-13.56345	13.02168	-0.54177
z	0.37090	0.57722	0.94812
μ [Debye]			2.87682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50951948	Eh
Final Single Point Energy	-2653.53636147
Nuclear Repulsion	2804.64050127	Eh
Dispersion correction	-0.026841981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License