pyrifenox_E_CONF29_water

Title:	pyrifenox_E_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434356
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_CONF29_water
Cl	0.103503	-1.177967	2.841945
Cl	-4.535545	-1.405390	0.172318
O	3.423765	-1.070135	-0.513371
N	2.107790	-1.410353	-0.427329
N	1.811449	3.144464	-2.274749
C	1.836971	0.806284	0.673033
C	1.388294	-0.532286	0.148429
C	-0.066308	-0.812508	0.168947
C	1.383135	1.879067	-0.280329
C	-0.760934	-1.060032	1.348601
C	-0.794238	-0.772251	-1.016230
C	0.152587	2.508448	-0.140878
C	2.165789	2.238384	-1.371944
C	-2.133323	-1.246188	1.366557
C	-2.165863	-0.959070	-1.031956
C	-2.822137	-1.186456	0.166137
C	-0.231318	3.454714	-1.076760
C	0.630962	3.736286	-2.123264
C	4.157996	-2.115971	-1.124702
H	1.391155	0.980089	1.653390
H	2.916865	0.839630	0.803985
H	-0.278157	-0.578223	-1.946713
H	-0.496907	2.268443	0.692390
H	3.132454	1.767278	-1.517789
H	-2.650520	-1.440013	2.295639
H	-2.710294	-0.918245	-1.964588
H	-1.179983	3.966983	-0.997718
H	0.358408	4.472043	-2.870339
H	3.805811	-2.319725	-2.137773
H	4.118531	-3.036484	-0.538798
H	5.189357	-1.772948	-1.172208

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	1.729519
Cl2	C16	1.727350
O3	N4	1.361962
O3	C19	1.416543
N4	C7	1.272860
N5	C13	1.327251
N5	C18	1.329192
C6	H20	1.090899
C6	H21	1.088316
C6	C9	1.505234
C6	C7	1.506084
C7	C8	1.481490
C8	C11	1.391455
C8	C10	1.391171
C9	C13	1.390424
C9	C12	1.389178
C10	C14	1.385073
C11	H22	1.081566
C11	C15	1.384378
C12	H23	1.083411
C12	C17	1.385163
C13	H24	1.085197
C14	H25	1.080858
C14	C16	1.385294
C15	H26	1.080682
C15	C16	1.384856
C17	H27	1.081033
C17	C18	1.384912
C18	H28	1.083395
C19	H30	1.091872
C19	H31	1.087946
C19	H29	1.091725

Solvation input


CPCM Dielectric	-0.02099327Eh
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	-1645.85603660	Eh
Nuclear Repulsion	1612.80529900	Eh
Electronic Energy	-3258.66133560	Eh
One Electron Energy	-5461.17426179	Eh
Two Electron Energy	2202.51292619	Eh
Potential Energy	-3287.30999820	Eh
Kinetic Energy	1641.45396160	Eh
Virial Ratio	2.00268181
Dispersion correction	-0.015823898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80096	-19.17937	-0.37841
y	7.68577	-7.54041	0.14536
z	-11.33527	11.70308	0.36781
μ [Debye]			1.39129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8560366	Eh
Final Single Point Energy	-1645.8718605
CPCM Dielectric	-0.02099327	Eh
Nuclear Repulsion	1612.805299	Eh
Dispersion correction	-0.015823898	Eh

Report data

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