imibenconazole_cis_CONF99_gas

Title:	imibenconazole_cis_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208848
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_CONF99_gas
Cl	-1.432675	1.988697	1.735283
Cl	8.177971	-0.348770	-0.243953
Cl	-6.120894	2.213099	-0.862798
S	1.482481	-1.173458	0.441348
N	-2.311336	-1.911180	0.893087
N	-0.618175	0.109911	-0.467951
N	-2.403603	-2.761581	-0.132003
N	-4.443534	-2.127302	0.551783
C	-1.028060	-1.507782	1.388280
C	2.204973	0.049503	-0.694453
C	-0.209376	-0.753396	0.354817
C	3.696050	-0.044766	-0.591803
C	4.378858	0.641854	0.406711
C	4.422920	-0.836571	-1.472611
C	-1.927823	0.571362	-0.517867
C	5.755584	0.554519	0.519803
C	5.801416	-0.935203	-1.373174
C	-3.539526	-1.538243	1.286832
C	-2.426891	1.484937	0.410671
C	-2.759488	0.201261	-1.573278
C	6.460241	-0.235971	-0.375129
C	-3.708920	1.999766	0.308446
C	-4.047251	0.688752	-1.679158
C	-4.517628	1.589029	-0.735775
C	-3.698964	-2.861165	-0.302753
H	-0.481298	-2.389946	1.726354
H	-1.173688	-0.861155	2.255692
H	1.833873	1.034615	-0.411559
H	1.849924	-0.159112	-1.702842
H	3.827916	1.257343	1.107363
H	3.908698	-1.384509	-2.252613
H	6.277969	1.096763	1.295547
H	6.358566	-1.549617	-2.066507
H	-3.716011	-0.844486	2.094726
H	-2.380663	-0.495989	-2.307657
H	-4.069523	2.708113	1.040830
H	-4.684051	0.368793	-2.491444
H	-4.124949	-3.491338	-1.067559

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	1.731137
Cl2	C21	1.726420
Cl3	C24	1.725126
S4	C10	1.818701
S4	C11	1.745371
N5	C9	1.433438
N5	C18	1.342597
N5	N7	1.335105
N6	C15	1.389463
N6	C11	1.260699
N7	C25	1.310356
N8	C25	1.350249
N8	C18	1.305572
C9	C11	1.519009
C9	H27	1.091667
C9	H26	1.091538
C10	C12	1.497576
C10	H28	1.090041
C10	H29	1.089233
C12	C13	1.390936
C12	C14	1.389647
C13	C16	1.384121
C13	H30	1.083179
C14	C17	1.385593
C14	H31	1.083081
C15	C19	1.394945
C15	C20	1.393748
C16	C21	1.386477
C16	H32	1.081061
C17	C21	1.385305
C17	H33	1.081033
C18	H34	1.079416
C19	C22	1.385315
C20	C23	1.381011
C20	H35	1.081193
C22	C24	1.383153
C22	H36	1.080822
C23	C24	1.386263
C23	H37	1.080600
C25	H38	1.078661

Total SCF energy

	Value	Units
Total Energy	-2653.51266408	Eh
Nuclear Repulsion	2628.82828991	Eh
Electronic Energy	-5282.34095400	Eh
One Electron Energy	-8872.99165566	Eh
Two Electron Energy	3590.65070166	Eh
Potential Energy	-5300.73912249	Eh
Kinetic Energy	2647.22645841	Eh
Virial Ratio	2.00237464
Dispersion correction	-0.022688240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38902	-1.87818	0.51084
y	-9.38215	9.41437	0.03222
z	-3.25595	3.51306	0.25711
μ [Debye]			1.45595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51266408	Eh
Final Single Point Energy	-2653.53535232
Nuclear Repulsion	2628.82828991	Eh
Dispersion correction	-0.022688240	Eh

Report data

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