imibenconazole_cis_CONF149_gas

Title:	imibenconazole_cis_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437043
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF149_gas
Cl	0.151382	2.589308	0.488234
Cl	6.040330	0.037924	1.624947
Cl	-3.863382	4.395374	-2.580569
S	-0.305830	-0.763398	-1.295595
N	-0.845822	-3.022233	1.148123
N	-1.564031	0.168040	0.840066
N	-0.142720	-4.045175	0.651990
N	-2.274585	-4.649649	0.979838
C	-0.255819	-1.728964	1.391767
C	1.172857	-1.821125	-1.368166
C	-0.752010	-0.698522	0.406448
C	2.366309	-1.323962	-0.603120
C	3.144632	-2.233607	0.106139
C	2.738465	0.016589	-0.602110
C	-2.078881	1.150763	-0.005112
C	4.277822	-1.823869	0.791900
C	3.866479	0.439164	0.079838
C	-2.117991	-3.401048	1.335618
C	-1.397585	2.346806	-0.229058
C	-3.324774	0.983788	-0.601258
C	4.633868	-0.486018	0.771574
C	-1.942237	3.348162	-1.014876
C	-3.879715	1.971088	-1.395257
C	-3.182891	3.151282	-1.597015
C	-1.039828	-4.997791	0.566633
H	0.825707	-1.840864	1.363738
H	-0.535379	-1.379211	2.385090
H	1.389761	-1.839767	-2.439435
H	0.920453	-2.840488	-1.080392
H	2.854841	-3.277247	0.136402
H	2.132779	0.746972	-1.122994
H	4.873705	-2.539704	1.340917
H	4.146579	1.483422	0.076146
H	-2.875369	-2.741870	1.731747
H	-3.865465	0.062455	-0.429789
H	-1.398463	4.268667	-1.173129
H	-4.847825	1.822484	-1.851918
H	-0.792172	-5.980689	0.198399

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	1.724127
Cl2	C21	1.726527
Cl3	C24	1.725750
S4	C10	1.819497
S4	C11	1.760749
N5	C18	1.340548
N5	C9	1.442224
N5	N7	1.336754
N6	C15	1.394683
N6	C11	1.264252
N7	C25	1.311322
N8	C18	1.307710
N8	C25	1.347800
C9	H26	1.087661
C9	H27	1.089574
C9	C11	1.509593
C10	H28	1.093166
C10	H29	1.088863
C10	C12	1.502263
C12	C14	1.391251
C12	C13	1.391506
C13	H30	1.083549
C13	C16	1.386461
C14	C17	1.384210
C14	H31	1.082421
C15	C20	1.391230
C15	C19	1.394573
C16	H32	1.081164
C16	C21	1.384568
C17	C21	1.386848
C17	H33	1.081177
C18	H34	1.079377
C19	C22	1.384511
C20	C23	1.383169
C20	H35	1.081944
C22	H36	1.080770
C22	C24	1.384511
C23	H37	1.080675
C23	C24	1.385326
C25	H38	1.078433

Total SCF energy

	Value	Units
Total Energy	-2653.51247917	Eh
Nuclear Repulsion	2692.47689488	Eh
Electronic Energy	-5345.98937405	Eh
One Electron Energy	-9000.03958906	Eh
Two Electron Energy	3654.05021501	Eh
Potential Energy	-5300.73968580	Eh
Kinetic Energy	2647.22720663	Eh
Virial Ratio	2.00237429
Dispersion correction	-0.022733285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17747	1.42037	0.24290
y	-22.40077	22.02471	-0.37606
z	0.50523	-0.72923	-0.22401
μ [Debye]			1.27242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51247917	Eh
Final Single Point Energy	-2653.53521246
Nuclear Repulsion	2692.47689488	Eh
Dispersion correction	-0.022733285	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License