imibenconazole_cis_CONF20_gas

Title:	imibenconazole_cis_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437033
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_CONF20_gas
Cl	-0.800859	1.228608	4.029846
Cl	2.493099	0.423322	-4.279854
Cl	-3.224662	4.644586	0.671956
S	0.937370	-2.654419	1.583744
N	-1.344758	-2.428319	-0.572246
N	0.009216	-0.197000	1.606107
N	-1.039688	-1.589791	-1.566245
N	-0.901987	-3.711660	-2.267288
C	-1.562151	-1.933458	0.761399
C	2.460814	-1.682925	1.341531
C	-0.266208	-1.393646	1.335608
C	2.530686	-1.147050	-0.055798
C	2.629979	-2.015477	-1.138975
C	2.441176	0.217074	-0.301349
C	-0.819649	0.889469	1.356580
C	2.633099	-1.539736	-2.436879
C	2.438124	0.710102	-1.598115
C	-1.242266	-3.693389	-1.005676
C	-1.224452	1.691845	2.425398
C	-1.170572	1.283793	0.066527
C	2.527638	-0.174483	-2.658274
C	-1.970145	2.839584	2.223774
C	-1.907439	2.436117	-0.149211
C	-2.304845	3.206896	0.930373
C	-0.787619	-2.400250	-2.563430
H	-1.921446	-2.761030	1.376389
H	-2.333515	-1.164147	0.748966
H	3.268629	-2.386097	1.551286
H	2.497967	-0.892228	2.088604
H	2.679559	-3.084526	-0.971734
H	2.357312	0.908005	0.527241
H	2.704205	-2.224628	-3.270388
H	2.356932	1.773110	-1.777455
H	-1.425072	-4.550623	-0.376140
H	-0.857710	0.674874	-0.771914
H	-2.281452	3.439352	3.067119
H	-2.169633	2.728824	-1.156134
H	-0.510124	-2.031146	-3.538048

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	1.722868
Cl2	C21	1.728608
Cl3	C24	1.726208
S4	C10	1.823006
S4	C11	1.760602
N5	C9	1.439012
N5	N7	1.335751
N5	C18	1.341182
N6	C11	1.257374
N6	C15	1.389135
N7	C25	1.309489
N8	C25	1.349287
N8	C18	1.306824
C9	H27	1.089494
C9	H26	1.091870
C9	C11	1.516767
C10	C12	1.498190
C10	H28	1.091335
C10	H29	1.088439
C12	C14	1.388935
C12	C13	1.391868
C13	H30	1.083187
C13	C16	1.382351
C14	H31	1.082118
C14	C17	1.387331
C15	C19	1.396440
C15	C20	1.393871
C16	H32	1.081143
C16	C21	1.387103
C17	H33	1.081083
C17	C21	1.383633
C18	H34	1.079159
C19	C22	1.383479
C20	C23	1.384690
C20	H35	1.082427
C22	C24	1.385579
C22	H36	1.080678
C23	C24	1.384750
C23	H37	1.080887
C25	H38	1.078481

Total SCF energy

	Value	Units
Total Energy	-2653.51039933	Eh
Nuclear Repulsion	2784.18982369	Eh
Electronic Energy	-5437.70022302	Eh
One Electron Energy	-9184.13540551	Eh
Two Electron Energy	3746.43518250	Eh
Potential Energy	-5300.74542274	Eh
Kinetic Energy	2647.23502341	Eh
Virial Ratio	2.00237054
Dispersion correction	-0.025938472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36230	-6.39293	-0.03063
y	-17.09839	16.32617	-0.77221
z	-3.10166	3.88423	0.78257
μ [Debye]			2.79560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51039933	Eh
Final Single Point Energy	-2653.5363378
Nuclear Repulsion	2784.18982369	Eh
Dispersion correction	-0.025938472	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License