penconazole_CONF16_gas

Title:	penconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466740
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_CONF16_gas
Cl	0.082558	0.775812	-2.279490
Cl	4.501332	-0.665518	0.325452
N	-1.934375	-1.381333	-0.035941
N	-2.193902	-2.034022	1.104442
N	-1.045290	-3.287091	-0.254090
C	-1.318435	0.922202	0.594466
C	-1.564101	2.403508	0.271308
C	-2.295989	0.024179	-0.179062
C	0.129544	0.510518	0.447663
C	-2.961345	2.891663	0.643140
C	0.841939	0.438759	-0.749536
C	0.841778	0.196210	1.605470
C	-3.106475	4.394721	0.456886
C	2.179759	0.078258	-0.798937
C	2.177362	-0.162898	1.591192
C	-1.230517	-2.117259	-0.862618
C	2.845454	-0.220781	0.378740
C	-1.652324	-3.198389	0.960653
H	-1.563063	0.786485	1.652815
H	-0.823640	2.983370	0.827473
H	-1.371176	2.601332	-0.785247
H	-2.318330	0.249416	-1.242296
H	-3.306358	0.127306	0.210389
H	-3.720581	2.387363	0.037352
H	-3.175523	2.629569	1.683998
H	0.329631	0.247497	2.558443
H	-4.107433	4.729005	0.724992
H	-2.928854	4.686851	-0.578498
H	-2.398685	4.941173	1.080781
H	2.701097	0.046392	-1.745601
H	2.694503	-0.387328	2.513454
H	-0.875041	-1.826407	-1.838803
H	-1.678498	-3.992514	1.688507
H	-0.545288	-4.080113	-0.631274

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	1.740983
Cl2	C17	1.715390
N3	C8	1.458325
N3	N4	1.339340
N3	C16	1.311639
N4	C18	1.292181
N5	C16	1.331586
N5	H34	1.010521
N5	C18	1.360867
C6	C9	1.512507
C6	C8	1.536360
C6	H19	1.094698
C6	C7	1.535920
C7	C10	1.526055
C7	H21	1.092091
C7	H20	1.092631
C8	H22	1.087059
C8	H23	1.087728
C9	C12	1.395200
C9	C11	1.394970
C10	H24	1.094412
C10	H25	1.094509
C10	C13	1.521492
C11	C14	1.386421
C12	H26	1.083089
C12	C15	1.383093
C13	H28	1.090371
C13	H29	1.090331
C13	H27	1.088827
C14	H30	1.081194
C14	C17	1.385459
C15	H31	1.080912
C15	C17	1.385546
C16	H32	1.078840
C18	H33	1.077539

Total SCF energy

	Value	Units
Total Energy	-1589.51718105	Eh
Nuclear Repulsion	1593.62223022	Eh
Electronic Energy	-3183.13941127	Eh
One Electron Energy	-5324.44798157	Eh
Two Electron Energy	2141.30857030	Eh
Potential Energy	-3174.76819677	Eh
Kinetic Energy	1585.25101572	Eh
Virial Ratio	2.00269116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07282	25.97051	-2.10231
y	14.93500	-18.23409	-3.29909
z	8.37291	-8.50025	-0.12734
μ [Debye]			9.94876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51718105	Eh
Dispersion correction	-0.01798992	Eh
Final Single Point Energy	-1589.53517097	Eh
Nuclear Repulsion	1593.62223022	Eh

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