pyrifenox_Z_CONF56_gas

Title:	pyrifenox_Z_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212898
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF56_gas
Cl	-0.582620	-0.197198	2.415682
Cl	-5.314152	-0.888669	-0.005392
O	0.916101	-2.174656	-0.655781
N	1.460426	-0.935618	-0.559896
N	4.572707	1.430419	1.095493
C	1.068509	1.399774	-0.241575
C	0.601954	-0.025375	-0.361560
C	-0.858324	-0.266021	-0.267166
C	2.558346	1.555771	-0.199825
C	-1.502777	-0.339226	0.961289
C	-1.628296	-0.403693	-1.416013
C	3.295759	1.916266	-1.316078
C	3.260643	1.322289	0.979073
C	-2.871861	-0.529495	1.056501
C	-2.997344	-0.593713	-1.351115
C	-3.608804	-0.654088	-0.108985
C	4.672536	2.033704	-1.209842
C	5.261913	1.778826	0.017796
C	1.941287	-3.132459	-0.802278
H	0.647736	1.970393	-1.076428
H	0.617529	1.833114	0.656505
H	-1.142759	-0.362261	-2.382292
H	2.799190	2.104589	-2.260714
H	2.720049	1.033529	1.876216
H	-3.352576	-0.584586	2.022763
H	-3.581950	-0.697479	-2.254105
H	5.277858	2.316699	-2.060214
H	6.336384	1.861578	0.139462
H	2.612296	-3.143018	0.059484
H	2.531308	-2.962285	-1.705896
H	1.443293	-4.097303	-0.877535

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	1.726882
Cl2	C16	1.724521
O3	C19	1.410622
O3	N4	1.356724
N4	C7	1.266828
N5	C18	1.325829
N5	C13	1.321650
C6	C7	1.504367
C6	C9	1.498563
C6	H20	1.095279
C6	H21	1.094401
C7	C8	1.482981
C8	C11	1.389842
C8	C10	1.389165
C9	C13	1.391954
C9	C12	1.385552
C10	C14	1.385517
C11	C15	1.383695
C11	H22	1.082200
C12	C17	1.385854
C12	H23	1.083690
C13	H24	1.086503
C14	C16	1.384545
C14	H25	1.080641
C15	C16	1.385791
C15	H26	1.080705
C17	C18	1.385432
C17	H27	1.081496
C18	H28	1.084499
C19	H30	1.092524
C19	H29	1.092245
C19	H31	1.088387

Total SCF energy

	Value	Units
Total Energy	-1645.84419018	Eh
Nuclear Repulsion	1585.73548972	Eh
Electronic Energy	-3231.57967991	Eh
One Electron Energy	-5406.94451472	Eh
Two Electron Energy	2175.36483481	Eh
Potential Energy	-3287.32969518	Eh
Kinetic Energy	1641.48550500	Eh
Virial Ratio	2.00265533
Dispersion correction	-0.014680649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31255	-23.66737	-0.35482
y	1.27899	-1.26365	0.01534
z	-11.29945	10.09438	-1.20507
μ [Debye]			3.19329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84419018	Eh
Final Single Point Energy	-1645.85887083
Nuclear Repulsion	1585.73548972	Eh
Dispersion correction	-0.014680649	Eh

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