penconazole_CONF50_gas

Title:	penconazole_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435316
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF50_gas
Cl	-0.061550	0.429663	2.811589
Cl	4.131153	1.657950	-0.258134
N	-1.316883	-2.196665	-0.881246
N	-1.268747	-2.987693	0.191218
N	0.034860	-3.804544	-1.438855
C	-1.652645	-0.018497	0.219972
C	-2.591088	1.195121	0.311079
C	-2.101850	-0.988069	-0.872666
C	-0.205291	0.390811	0.096062
C	-2.626949	2.113789	-0.904246
C	0.591278	0.613809	1.218906
C	0.400551	0.600612	-1.140459
C	-3.577418	3.285561	-0.700653
C	1.919311	1.000364	1.123427
C	1.721852	0.990367	-1.270369
C	-0.530662	-2.697019	-1.843987
C	2.478755	1.182467	-0.128015
C	-0.449216	-3.938746	-0.187482
H	-1.762893	-0.568963	1.156321
H	-3.602600	0.828224	0.516394
H	-2.304770	1.777892	1.190804
H	-2.045482	-0.557456	-1.872642
H	-3.147983	-1.249674	-0.701507
H	-1.624287	2.494957	-1.112674
H	-2.936687	1.559547	-1.795697
H	-0.175733	0.466466	-2.046581
H	-3.594044	3.940718	-1.571379
H	-3.281772	3.888582	0.159053
H	-4.598980	2.944376	-0.525976
H	2.507170	1.154748	2.016838
H	2.156744	1.140340	-2.248272
H	-0.406328	-2.229118	-2.808720
H	-0.190289	-4.759125	0.463100

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	C11	1.731108
Cl2	C17	1.724365
N3	N4	1.333500
N3	C8	1.441163
N3	C16	1.339913
N4	C18	1.311315
N5	C18	1.348434
N5	C16	1.307883
C6	C7	1.536829
C6	H19	1.091749
C6	C8	1.528304
C6	C9	1.509212
C7	H20	1.095411
C7	H21	1.093397
C7	C10	1.523894
C8	H22	1.090210
C8	H23	1.091846
C9	C12	1.392855
C9	C11	1.394643
C10	H25	1.094444
C10	C13	1.522462
C10	H24	1.092732
C11	C14	1.386439
C12	C15	1.383699
C12	H26	1.082199
C13	H28	1.090933
C13	H29	1.091104
C13	H27	1.089803
C14	C17	1.382840
C14	H30	1.080553
C15	C17	1.383755
C15	H31	1.080702
C16	H32	1.079398
C18	H33	1.078574

Total SCF energy

	Value	Units
Total Energy	-1589.14107426	Eh
Nuclear Repulsion	1556.44548233	Eh
Electronic Energy	-3145.58655659	Eh
One Electron Energy	-5269.62267345	Eh
Two Electron Energy	2124.03611685	Eh
Potential Energy	-3174.02600471	Eh
Kinetic Energy	1584.88493045	Eh
Virial Ratio	2.00268546
Dispersion correction	-0.017038839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.09023	28.09729	-0.99294
y	7.15663	-6.08416	1.07247
z	-12.15137	11.48494	-0.66643
μ [Debye]			4.08293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14107426	Eh
Final Single Point Energy	-1589.1581131
Nuclear Repulsion	1556.44548233	Eh
Dispersion correction	-0.017038839	Eh

Report data

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