imibenconazole_cis_CONF40_gas

Title:	imibenconazole_cis_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208859
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_CONF40_gas
Cl	0.310211	1.314514	1.134953
Cl	4.776730	2.168853	1.061420
Cl	-2.986001	4.759734	-1.322104
S	0.261032	-2.931585	-0.209002
N	-2.305311	-2.708264	1.142411
N	-0.445095	-0.562217	-1.090293
N	-1.945231	-3.330372	2.270155
N	-3.337928	-4.617555	1.073549
C	-1.784960	-1.413466	0.802845
C	1.654639	-2.412708	-1.254921
C	-0.701913	-1.471586	-0.254051
C	2.437791	-1.271422	-0.674463
C	3.000088	-1.363485	0.593946
C	2.616349	-0.098632	-1.396613
C	-1.081859	0.670606	-1.093033
C	3.722494	-0.312438	1.132180
C	3.340655	0.960781	-0.874867
C	-3.135239	-3.495805	0.438141
C	-0.797120	1.654561	-0.142212
C	-1.959403	0.998839	-2.125288
C	3.887279	0.847758	0.391627
C	-1.376455	2.911733	-0.210651
C	-2.554814	2.244158	-2.199292
C	-2.258457	3.198042	-1.237915
C	-2.587357	-4.468030	2.186906
H	-1.365628	-0.980690	1.711714
H	-2.593694	-0.762415	0.466215
H	1.283905	-2.175130	-2.250914
H	2.266831	-3.313442	-1.337189
H	2.859388	-2.261513	1.183137
H	2.169863	0.000518	-2.377307
H	4.152961	-0.393221	2.120630
H	3.464794	1.871404	-1.443954
H	-3.556367	-3.209677	-0.513721
H	-2.167504	0.254641	-2.882530
H	-1.137933	3.656980	0.534956
H	-3.239144	2.473838	-3.003743
H	-2.516710	-5.217979	2.958540

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	1.724229
Cl2	C21	1.727726
Cl3	C24	1.724903
S4	C10	1.818054
S4	C11	1.749540
N5	C9	1.436166
N5	C18	1.343502
N5	N7	1.337342
N6	C15	1.387562
N6	C11	1.261827
N7	C25	1.309016
N8	C25	1.351029
N8	C18	1.305048
C9	C11	1.514397
C9	H27	1.091438
C9	H26	1.090494
C10	C12	1.500930
C10	H29	1.092185
C10	H28	1.088985
C12	C13	1.390509
C12	C14	1.388820
C13	C16	1.384293
C13	H30	1.083234
C14	C17	1.385350
C14	H31	1.082100
C15	C19	1.397607
C15	C20	1.394048
C16	C21	1.386228
C16	H32	1.081139
C17	C21	1.384044
C17	H33	1.080974
C18	H34	1.079472
C19	C22	1.385927
C20	C23	1.382321
C20	H35	1.081921
C22	C24	1.383897
C22	H36	1.080840
C23	C24	1.386351
C23	H37	1.080834
C25	H38	1.078348

Total SCF energy

	Value	Units
Total Energy	-2653.51028667	Eh
Nuclear Repulsion	2751.88560149	Eh
Electronic Energy	-5405.39588816	Eh
One Electron Energy	-9119.19714165	Eh
Two Electron Energy	3713.80125350	Eh
Potential Energy	-5300.74986687	Eh
Kinetic Energy	2647.23958020	Eh
Virial Ratio	2.00236877
Dispersion correction	-0.023675326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20830	3.03286	-0.17544
y	-20.41828	20.39912	-0.01916
z	-5.60292	4.66876	-0.93416
μ [Debye]			2.41645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51028667	Eh
Final Single Point Energy	-2653.533962
Nuclear Repulsion	2751.88560149	Eh
Dispersion correction	-0.023675326	Eh

Report data

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