imibenconazole_cis_CONF127_gas

Title:	imibenconazole_cis_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208905
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_CONF127_gas
Cl	-2.859483	-0.582738	-1.996177
Cl	5.505461	2.175876	1.027774
Cl	-3.204689	4.705524	-1.137199
S	0.613986	-2.672940	0.262232
N	-1.982329	-2.484399	1.614842
N	-0.184403	-0.342468	-0.650994
N	-1.552282	-3.180578	2.672622
N	-3.074333	-4.357498	1.520679
C	-1.441936	-1.192750	1.299207
C	1.894257	-2.205208	-0.941142
C	-0.392085	-1.243786	0.206754
C	2.791045	-1.108366	-0.448453
C	2.865941	0.105440	-1.120576
C	3.572047	-1.288257	0.688945
C	-0.935289	0.823968	-0.721607
C	3.701468	1.118888	-0.675867
C	4.409250	-0.286090	1.147654
C	-2.887816	-3.205933	0.934048
C	-2.176960	0.871287	-1.356847
C	-0.411407	2.017293	-0.227268
C	4.467522	0.916648	0.459812
C	-2.878301	2.058409	-1.490908
C	-1.101221	3.209685	-0.346237
C	-2.334926	3.223802	-0.978557
C	-2.233602	-4.294437	2.576031
H	-0.983381	-0.799461	2.207198
H	-2.247737	-0.516349	1.015953
H	1.412795	-1.940048	-1.881395
H	2.453150	-3.128976	-1.103283
H	2.257026	0.268341	-1.999889
H	3.519547	-2.221721	1.236285
H	3.753247	2.058461	-1.208498
H	5.011992	-0.437032	2.032345
H	-3.371407	-2.848683	0.037621
H	0.561465	1.995964	0.246758
H	-3.838529	2.068626	-1.986803
H	-0.679812	4.123587	0.048135
H	-2.127287	-5.090397	3.295853

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	1.728806
Cl2	C21	1.727875
Cl3	C24	1.725443
S4	C10	1.818234
S4	C11	1.748639
N5	C9	1.435273
N5	C18	1.343130
N5	N7	1.337350
N6	C15	1.389024
N6	C11	1.261443
N7	C25	1.309278
N8	C25	1.350768
N8	C18	1.305767
C9	C11	1.515996
C9	H26	1.090595
C9	H27	1.089526
C10	C12	1.500011
C10	H29	1.091787
C10	H28	1.089124
C12	C14	1.391402
C12	C13	1.389490
C13	C16	1.386704
C13	H30	1.081899
C14	C17	1.384074
C14	H31	1.083371
C15	C19	1.395534
C15	C20	1.393861
C16	C21	1.384741
C16	H32	1.081284
C17	C21	1.386759
C17	H33	1.081092
C18	H34	1.079384
C19	C22	1.385320
C20	C23	1.382677
C20	H35	1.082421
C22	C24	1.384161
C22	H36	1.080765
C23	C24	1.386382
C23	H37	1.080894
C25	H38	1.078424

Total SCF energy

	Value	Units
Total Energy	-2653.51217933	Eh
Nuclear Repulsion	2684.52875537	Eh
Electronic Energy	-5338.04093470	Eh
One Electron Energy	-8984.02464801	Eh
Two Electron Energy	3645.98371331	Eh
Potential Energy	-5300.73872287	Eh
Kinetic Energy	2647.22654354	Eh
Virial Ratio	2.00237442
Dispersion correction	-0.022248663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19174	-5.82543	0.36631
y	-14.10817	14.47641	0.36825
z	4.74663	-5.04458	-0.29795
μ [Debye]			1.52203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51217933	Eh
Final Single Point Energy	-2653.53442799
Nuclear Repulsion	2684.52875537	Eh
Dispersion correction	-0.022248663	Eh

Report data

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