pyrifenox_E_CONF17_water

Title:	pyrifenox_E_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434363
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_CONF17_water
Cl	-0.175961	0.269612	2.001087
Cl	-4.528467	-2.140215	0.050550
O	3.356129	-0.818676	0.101903
N	2.067661	-1.214990	0.292251
N	-0.050812	3.467625	-0.600465
C	1.600778	0.255171	-1.651371
C	1.257931	-0.712517	-0.550593
C	-0.169594	-1.059249	-0.368561
C	1.435578	1.654512	-1.120259
C	-0.902229	-0.676911	0.752992
C	-0.836228	-1.759791	-1.370985
C	2.498486	2.362667	-0.573779
C	0.185068	2.262820	-1.103726
C	-2.242742	-1.005689	0.891670
C	-2.171330	-2.103029	-1.258190
C	-2.860469	-1.723441	-0.117506
C	2.267530	3.624564	-0.051142
C	0.978040	4.129631	-0.082413
C	4.189246	-1.368044	1.106094
H	2.615205	0.100289	-2.015304
H	0.924219	0.094810	-2.492224
H	-0.294372	-2.054152	-2.260680
H	3.493225	1.936323	-0.561092
H	-0.669449	1.747591	-1.531212
H	-2.793696	-0.699136	1.769740
H	-2.660986	-2.657224	-2.046279
H	3.071433	4.208443	0.375197
H	0.767783	5.112345	0.322830
H	3.901226	-1.027219	2.102634
H	5.195415	-1.014507	0.890434
H	4.186191	-2.459681	1.085890

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	1.726590
Cl2	C16	1.727472
O3	N4	1.361414
O3	C19	1.415729
N4	C7	1.272214
N5	C13	1.326826
N5	C18	1.328596
C6	H21	1.091092
C6	H20	1.088806
C6	C9	1.505831
C6	C7	1.505216
C7	C8	1.480266
C8	C11	1.392844
C8	C10	1.393132
C9	C12	1.389207
C9	C13	1.390715
C10	C14	1.387192
C11	C15	1.383124
C11	H22	1.082503
C12	H23	1.082329
C12	C17	1.385234
C13	H24	1.085543
C14	H25	1.080987
C14	C16	1.383904
C15	C16	1.385698
C15	H26	1.080731
C17	H27	1.081175
C17	C18	1.385227
C18	H28	1.083585
C19	H30	1.088060
C19	H31	1.091828
C19	H29	1.091883

Solvation input


CPCM Dielectric	-0.02341523Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85482004	Eh
Nuclear Repulsion	1631.07251410	Eh
Electronic Energy	-3276.92733415	Eh
One Electron Energy	-5498.40516215	Eh
Two Electron Energy	2221.47782800	Eh
Potential Energy	-3287.30880277	Eh
Kinetic Energy	1641.45398273	Eh
Virial Ratio	2.00268106
Dispersion correction	-0.016256186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.13550	-21.49028	1.64522
y	5.53559	-6.09896	-0.56336
z	-6.83339	5.93437	-0.89902
μ [Debye]			4.97594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85482004	Eh
Final Single Point Energy	-1645.87107623
CPCM Dielectric	-0.02341523	Eh
Nuclear Repulsion	1631.0725141	Eh
Dispersion correction	-0.016256186	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License