penconazole_CONF8_gas

Title:	penconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466747
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_CONF8_gas
Cl	-0.186877	-0.665918	2.042050
Cl	4.644983	-0.363415	-0.205966
N	-1.856687	-1.127275	-0.796370
N	-2.787255	-1.651356	0.012444
N	-1.180933	-3.077250	-0.336414
C	-1.187134	1.189312	-0.242059
C	-1.420128	2.654951	-0.635774
C	-1.941123	0.269344	-1.211976
C	0.273374	0.805209	-0.206250
C	-2.843597	3.163968	-0.406315
C	0.815300	-0.020622	0.779253
C	1.149176	1.239583	-1.201881
C	-3.301764	3.112882	1.044698
C	2.154676	-0.381075	0.793769
C	2.487034	0.889941	-1.219798
C	-0.873425	-1.970710	-1.009465
C	2.988477	0.079318	-0.211679
C	-2.367271	-2.841494	0.287275
H	-1.612229	1.040520	0.752092
H	-0.727573	3.266967	-0.053187
H	-1.153303	2.812009	-1.685162
H	-1.533459	0.342917	-2.220721
H	-3.002008	0.506119	-1.254087
H	-2.875546	4.198329	-0.753660
H	-3.557852	2.631032	-1.041333
H	0.781865	1.887180	-1.987679
H	-2.601000	3.632711	1.699484
H	-3.410386	2.093749	1.419316
H	-4.271827	3.594093	1.159221
H	2.544426	-1.003261	1.587293
H	3.137305	1.254677	-2.002491
H	0.001929	-1.804239	-1.616380
H	-2.879304	-3.553312	0.913319
H	-0.628172	-3.922190	-0.297873

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	1.736497
Cl2	C17	1.714660
N3	N4	1.339701
N3	C8	1.459590
N3	C16	1.312858
N4	C18	1.291645
N5	C16	1.331161
N5	H34	1.010423
N5	C18	1.360870
C6	C7	1.535381
C6	C8	1.534790
C6	H19	1.091412
C6	C9	1.510596
C7	C10	1.529056
C7	H20	1.092522
C7	H21	1.094111
C8	H23	1.087802
C8	H22	1.090490
C9	C12	1.395346
C9	C11	1.395312
C10	C13	1.522487
C10	H24	1.091591
C10	H25	1.094271
C11	C14	1.387107
C12	C15	1.382908
C12	H26	1.082487
C13	H28	1.091224
C13	H27	1.090888
C13	H29	1.088899
C14	C17	1.384959
C14	H30	1.081065
C15	C17	1.387393
C15	H31	1.080969
C16	H32	1.078102
C18	H33	1.077401

Total SCF energy

	Value	Units
Total Energy	-1589.51726738	Eh
Nuclear Repulsion	1610.67138376	Eh
Electronic Energy	-3200.18865114	Eh
One Electron Energy	-5358.39398604	Eh
Two Electron Energy	2158.20533490	Eh
Potential Energy	-3174.76560400	Eh
Kinetic Energy	1585.24833662	Eh
Virial Ratio	2.00269291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70096	24.84229	-1.85867
y	17.40799	-19.98723	-2.57924
z	-7.63469	6.17121	-1.46348
μ [Debye]			8.89589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51726738	Eh
Dispersion correction	-0.01884548	Eh
Final Single Point Energy	-1589.53611287	Eh
Nuclear Repulsion	1610.67138376	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License