pyrifenox_E_CONF44_water

Title:	pyrifenox_E_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212970
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF44_water
Cl	-0.068269	-1.457639	-2.385593
Cl	-4.338759	-0.996233	0.807851
O	3.634743	-1.394873	0.522066
N	2.289422	-1.558799	0.664749
N	-0.405499	3.284286	-0.936715
C	2.124636	0.503561	-0.717495
C	1.598223	-0.676015	0.062013
C	0.130290	-0.804724	0.234208
C	1.351943	1.747114	-0.381089
C	-0.721537	-1.112247	-0.821309
C	-0.442751	-0.570312	1.480257
C	1.594869	2.446163	0.794810
C	0.337364	2.217333	-1.205079
C	-2.095803	-1.175758	-0.661109
C	-1.812150	-0.629306	1.673411
C	-2.626163	-0.927006	0.593584
C	0.829494	3.561922	1.087911
C	-0.159329	3.937893	0.193053
C	4.327396	-2.347030	1.309017
H	3.182257	0.651321	-0.504268
H	2.053203	0.293708	-1.787001
H	0.197090	-0.322771	2.316413
H	2.375197	2.122482	1.473179
H	0.117950	1.704965	-2.136346
H	-2.736402	-1.420984	-1.496475
H	-2.233344	-0.439723	2.650469
H	0.992806	4.131971	1.991852
H	-0.777403	4.804111	0.396111
H	4.096430	-2.240249	2.370456
H	5.386933	-2.150929	1.157835
H	4.109013	-3.369094	0.995193

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	1.730040
Cl2	C16	1.727335
O3	C19	1.416214
O3	N4	1.362761
N4	C7	1.272931
N5	C18	1.328223
N5	C13	1.327499
C6	C7	1.508689
C6	C9	1.502214
C6	H21	1.092238
C6	H20	1.088972
C7	C8	1.483592
C8	C11	1.391389
C8	C10	1.390790
C9	C12	1.389396
C9	C13	1.389041
C10	C14	1.385029
C11	C15	1.384212
C11	H22	1.081587
C12	C17	1.384422
C12	H23	1.083451
C13	H24	1.085321
C14	C16	1.384707
C14	H25	1.080897
C15	C16	1.384655
C15	H26	1.080735
C17	C18	1.385603
C17	H27	1.081081
C18	H28	1.083320
C19	H29	1.091513
C19	H31	1.091234
C19	H30	1.088086

Solvation input


CPCM Dielectric	-0.02239578Eh
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	-1645.85586626	Eh
Nuclear Repulsion	1631.23381898	Eh
Electronic Energy	-3277.08968524	Eh
One Electron Energy	-5498.43250205	Eh
Two Electron Energy	2221.34281681	Eh
Potential Energy	-3287.31426931	Eh
Kinetic Energy	1641.45840305	Eh
Virial Ratio	2.00267900
Dispersion correction	-0.016230872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75082	-20.29672	1.45410
y	7.02496	-6.90772	0.11724
z	9.09676	-7.72302	1.37373
μ [Debye]			5.09330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85586626	Eh
CPCM Dielectric	-0.02239578	Eh
Nuclear Repulsion	1631.23381898	Eh
Dispersion correction	-0.016230872	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License