penconazole_CONF2_gas

Title:	penconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466706
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF2_gas
Cl	-0.086248	0.309043	2.376703
Cl	3.999497	-1.696794	-0.412155
N	-2.367921	-0.804722	-0.645781
N	-2.363339	-1.207047	0.629997
N	-2.607668	-2.982511	-0.605043
C	-1.180590	1.386415	-0.353887
C	-1.067724	2.757773	-1.038941
C	-2.283902	0.595201	-1.064474
C	0.119183	0.619701	-0.333191
C	-0.047698	3.692737	-0.398134
C	0.688673	0.098888	0.825717
C	0.810864	0.389319	-1.521919
C	-0.369975	4.072178	1.039827
C	1.879680	-0.609647	0.820243
C	1.997512	-0.316561	-1.563936
C	-2.525399	-1.906028	-1.367086
C	2.530394	-0.816936	-0.384317
C	-2.492310	-2.529463	0.624681
H	-1.507250	1.576700	0.670989
H	-0.821372	2.620971	-2.096132
H	-2.053034	3.234939	-1.018245
H	-2.105107	0.557161	-2.138915
H	-3.258728	1.059483	-0.906060
H	0.949471	3.249731	-0.454934
H	-0.006758	4.597410	-1.007438
H	0.422408	0.791242	-2.450202
H	-1.371763	4.496334	1.126539
H	0.330612	4.821683	1.404589
H	-0.304010	3.224312	1.722813
H	2.296980	-0.990768	1.741720
H	2.511095	-0.470361	-2.502447
H	-2.581577	-1.889931	-2.444661
H	-2.496097	-3.120720	1.527523
H	-2.103186	-0.585036	1.393106

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.746489
Cl2	C17	1.712655
N3	C16	1.325879
N3	N4	1.337720
N3	C8	1.463608
N4	C18	1.328701
N4	H34	1.018289
N5	C18	1.315592
N5	C16	1.321474
C6	H19	1.092376
C6	C7	1.537095
C6	C8	1.532400
C6	C9	1.509201
C7	H20	1.094101
C7	H21	1.094966
C7	C10	1.524875
C8	H22	1.089880
C8	H23	1.091301
C9	C12	1.394479
C9	C11	1.392348
C10	C13	1.521700
C10	H25	1.091495
C10	H24	1.092624
C11	C14	1.385839
C12	H26	1.083582
C12	C15	1.381364
C13	H29	1.090733
C13	H28	1.088867
C13	H27	1.091332
C14	H30	1.080978
C14	C17	1.384688
C15	C17	1.387746
C15	H31	1.080845
C16	H32	1.079158
C18	H33	1.079223

Total SCF energy

	Value	Units
Total Energy	-1589.50382964	Eh
Nuclear Repulsion	1611.89291878	Eh
Electronic Energy	-3201.39674841	Eh
One Electron Energy	-5359.92636926	Eh
Two Electron Energy	2158.52962085	Eh
Potential Energy	-3174.74167554	Eh
Kinetic Energy	1585.23784590	Eh
Virial Ratio	2.00269107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.66169	13.54165	-3.12003
y	23.85746	-24.02386	-0.16640
z	-7.68604	7.09516	-0.59089
μ [Debye]			8.08254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50382964	Eh
Dispersion correction	-0.01893233	Eh
Final Single Point Energy	-1589.52276197	Eh
Nuclear Repulsion	1611.89291878	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License