imibenconazole_cis_CONF12_gas

Title:	imibenconazole_cis_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208910
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_CONF12_gas
Cl	-2.195687	-1.612372	-2.686583
Cl	4.792644	2.761776	1.915540
Cl	-4.427766	2.958149	-0.982285
S	1.556633	-2.932184	-0.353274
N	-1.584468	-1.589623	1.402148
N	0.115036	-0.810393	-0.914126
N	-2.860888	-1.214452	1.279280
N	-1.871044	-0.098346	2.953007
C	-0.991156	-2.537784	0.499404
C	2.709281	-1.878695	-1.282431
C	0.131406	-1.918913	-0.316563
C	3.217544	-0.717697	-0.480308
C	2.912448	0.588520	-0.843014
C	4.017536	-0.927782	0.638711
C	-0.985597	0.042854	-0.922865
C	3.395660	1.663878	-0.113045
C	4.505115	0.134492	1.379828
C	-1.007088	-0.911507	2.406656
C	-2.108241	-0.185660	-1.715620
C	-0.940001	1.218315	-0.176878
C	4.189254	1.429623	0.997214
C	-3.164186	0.709323	-1.747279
C	-1.993886	2.111206	-0.179632
C	-3.103944	1.849673	-0.967608
C	-2.988994	-0.320666	2.227228
H	-1.777904	-2.887263	-0.169100
H	-0.624071	-3.402952	1.055443
H	2.214752	-1.553631	-2.196913
H	3.522235	-2.550724	-1.563521
H	2.281081	0.772521	-1.701695
H	4.262229	-1.937941	0.945106
H	3.153928	2.675984	-0.406730
H	5.127688	-0.040563	2.246179
H	0.026844	-1.040084	2.691189
H	-0.063500	1.415479	0.426044
H	-4.027775	0.506959	-2.364399
H	-1.950406	3.004055	0.427592
H	-3.921842	0.190843	2.402750

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	1.727982
Cl2	C21	1.726857
Cl3	C24	1.726684
S4	C10	1.817077
S4	C11	1.749096
N5	C9	1.437350
N5	C18	1.342477
N5	N7	1.336076
N6	C15	1.392659
N6	C11	1.259431
N7	C25	1.309149
N8	C25	1.351293
N8	C18	1.306197
C9	C11	1.519523
C9	H27	1.091992
C9	H26	1.089957
C10	C12	1.499883
C10	H29	1.091572
C10	H28	1.089267
C12	C14	1.391519
C12	C13	1.389547
C13	C16	1.386630
C13	H30	1.081579
C14	C17	1.383985
C14	H31	1.083593
C15	C19	1.393201
C15	C20	1.392941
C16	C21	1.384681
C16	H32	1.081223
C17	C21	1.386912
C17	H33	1.081113
C18	H34	1.080049
C19	C22	1.384564
C20	C23	1.381280
C20	H35	1.081962
C22	C24	1.382720
C22	H36	1.080543
C23	C24	1.386194
C23	H37	1.080644
C25	H38	1.078265

Total SCF energy

	Value	Units
Total Energy	-2653.51035272	Eh
Nuclear Repulsion	2771.25730906	Eh
Electronic Energy	-5424.76766177	Eh
One Electron Energy	-9158.04153575	Eh
Two Electron Energy	3733.27387397	Eh
Potential Energy	-5300.74109263	Eh
Kinetic Energy	2647.23073992	Eh
Virial Ratio	2.00237214
Dispersion correction	-0.025387746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09195	-9.10077	0.99117
y	-9.97501	8.80938	-1.16563
z	4.32297	-4.69623	-0.37326
μ [Debye]			4.00319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51035272	Eh
Final Single Point Energy	-2653.53574047
Nuclear Repulsion	2771.25730906	Eh
Dispersion correction	-0.025387746	Eh

Report data

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