pyrifenox_E_CONF42_gas

Title:	pyrifenox_E_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434408
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF42_gas
Cl	-0.077294	-0.558596	2.728708
Cl	-4.349395	-1.287989	-0.403178
O	3.622092	-1.452100	-0.161539
N	2.280315	-1.662216	-0.202844
N	-0.369706	3.459224	-0.170498
C	2.112064	0.711757	0.516896
C	1.588330	-0.652657	0.135770
C	0.119790	-0.843953	0.039210
C	1.353703	1.791227	-0.203746
C	-0.726578	-0.779702	1.140675
C	-0.461649	-1.071017	-1.204044
C	1.597891	2.070889	-1.542218
C	0.352710	2.523600	0.425381
C	-2.099598	-0.916032	1.018153
C	-1.828863	-1.212473	-1.356785
C	-2.640877	-1.126706	-0.238156
C	0.849013	3.045493	-2.178160
C	-0.125372	3.709767	-1.446990
C	4.297996	-2.636311	-0.521501
H	2.018021	0.846062	1.596603
H	3.175365	0.777684	0.290040
H	0.179348	-1.126614	-2.073247
H	2.368176	1.529345	-2.079401
H	0.126302	2.337260	1.471314
H	-2.734081	-0.864901	1.891252
H	-2.258459	-1.381123	-2.333886
H	1.014583	3.289948	-3.218552
H	-0.732578	4.478500	-1.912126
H	4.053962	-2.950981	-1.538890
H	4.071023	-3.455537	0.164174
H	5.360703	-2.408306	-0.464336

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	C10	1.729828
Cl2	C16	1.724030
O3	N4	1.358757
O3	C19	1.410239
N4	C7	1.269926
N5	C13	1.323763
N5	C18	1.323595
C6	H20	1.092085
C6	H21	1.089229
C6	C9	1.503227
C6	C7	1.510358
C7	C8	1.484092
C8	C10	1.390573
C8	C11	1.391154
C9	C13	1.390740
C9	C12	1.389009
C10	C14	1.385201
C11	C15	1.382973
C11	H22	1.081426
C12	H23	1.084055
C12	C17	1.383869
C13	H24	1.086259
C14	H25	1.080502
C14	C16	1.384080
C15	H26	1.080612
C15	C16	1.384938
C17	H27	1.081475
C17	C18	1.387550
C18	H28	1.084436
C19	H31	1.088393
C19	H29	1.092543
C19	H30	1.092153

Total SCF energy

	Value	Units
Total Energy	-1645.84498619	Eh
Nuclear Repulsion	1628.86098205	Eh
Electronic Energy	-3274.70596823	Eh
One Electron Energy	-5493.14631550	Eh
Two Electron Energy	2218.44034726	Eh
Potential Energy	-3287.32622082	Eh
Kinetic Energy	1641.48123464	Eh
Virial Ratio	2.00265842
Dispersion correction	-0.016061523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69896	-20.65169	1.04727
y	3.67687	-4.01839	-0.34152
z	-10.86376	10.02488	-0.83887
μ [Debye]			3.51937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84498619	Eh
Final Single Point Energy	-1645.86104771
Nuclear Repulsion	1628.86098205	Eh
Dispersion correction	-0.016061523	Eh

Report data

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