imibenconazole_cis_CONF28_gas

Title:	imibenconazole_cis_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208871
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_CONF28_gas
Cl	-0.071065	1.114171	3.967499
Cl	2.381265	1.029565	-4.220727
Cl	-2.687900	4.734080	0.985141
S	0.842087	-2.920084	1.205193
N	-1.855427	-2.542801	-0.308768
N	0.173441	-0.396954	1.459499
N	-1.593316	-1.827839	-1.404729
N	-2.096328	-3.940691	-1.951632
C	-1.702852	-1.959216	0.995969
C	2.413481	-2.039237	0.943322
C	-0.262279	-1.557330	1.244562
C	2.426298	-1.277361	-0.348660
C	2.255918	-1.932778	-1.563722
C	2.584041	0.102825	-0.352888
C	-0.578395	0.763305	1.345885
C	2.247259	-1.231987	-2.756733
C	2.576693	0.819924	-1.539158
C	-2.142962	-3.806686	-0.652578
C	-0.716139	1.608409	2.447668
C	-1.101854	1.182360	0.123283
C	2.406441	0.145336	-2.735841
C	-1.370030	2.823701	2.346946
C	-1.750060	2.399804	0.006643
C	-1.882082	3.213279	1.119826
C	-1.751999	-2.704007	-2.365889
H	-2.003871	-2.703610	1.735973
H	-2.362702	-1.098142	1.099900
H	3.167416	-2.828756	0.954381
H	2.597903	-1.387746	1.796095
H	2.107433	-3.005567	-1.582746
H	2.699727	0.632029	0.583776
H	2.112914	-1.750623	-3.695708
H	2.692158	1.894693	-1.528770
H	-2.378988	-4.576914	0.065847
H	-0.986881	0.542091	-0.742021
H	-1.473783	3.457995	3.215651
H	-2.146871	2.711858	-0.949103
H	-1.619720	-2.440205	-3.403181

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	1.723449
Cl2	C21	1.728404
Cl3	C24	1.726360
S4	C10	1.820370
S4	C11	1.754501
N5	C9	1.437425
N5	C18	1.341002
N5	N7	1.334542
N6	C15	1.387215
N6	C11	1.257983
N7	C25	1.310221
N8	C25	1.348910
N8	C18	1.306780
C9	C11	1.516101
C9	H26	1.091944
C9	H27	1.089795
C10	C12	1.499946
C10	H28	1.091733
C10	H29	1.088886
C12	C13	1.391034
C12	C14	1.389177
C13	C16	1.383639
C13	H30	1.083183
C14	C17	1.386190
C14	H31	1.082026
C15	C19	1.395385
C15	C20	1.394407
C16	C21	1.386648
C16	H32	1.081067
C17	C21	1.384234
C17	H33	1.081003
C18	H34	1.079395
C19	C22	1.383710
C20	C23	1.384177
C20	H35	1.082550
C22	C24	1.385566
C22	H36	1.080621
C23	C24	1.385044
C23	H37	1.080873
C25	H38	1.078454

Total SCF energy

	Value	Units
Total Energy	-2653.51175493	Eh
Nuclear Repulsion	2763.59164230	Eh
Electronic Energy	-5417.10339723	Eh
One Electron Energy	-9142.95306050	Eh
Two Electron Energy	3725.84966327	Eh
Potential Energy	-5300.74814335	Eh
Kinetic Energy	2647.23638842	Eh
Virial Ratio	2.00237054
Dispersion correction	-0.024380181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01341	-3.02622	-0.01280
y	-18.62299	17.82337	-0.79961
z	-3.53221	4.38998	0.85777
μ [Debye]			2.98086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51175493	Eh
Final Single Point Energy	-2653.53613511
Nuclear Repulsion	2763.5916423	Eh
Dispersion correction	-0.024380181	Eh

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