pyrifenox_Z_CONF17_water

Title:	pyrifenox_Z_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434295
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_Z_CONF17_water
Cl	-0.525792	-1.009849	-2.734193
Cl	-4.186436	1.216005	0.485583
O	0.501634	-3.189340	0.593486
N	1.542767	-2.457510	0.105535
N	1.639559	3.192401	0.222422
C	2.271854	-0.374410	-0.789746
C	1.205775	-1.281071	-0.243312
C	-0.156128	-0.720428	-0.074083
C	2.331684	0.904222	-0.001456
C	-1.009018	-0.511363	-1.149594
C	-0.588889	-0.326453	1.188822
C	2.981070	0.975217	1.224165
C	1.677822	2.046484	-0.446228
C	-2.252336	0.081998	-0.995506
C	-1.823952	0.267921	1.375089
C	-2.643119	0.468270	0.274829
C	2.953369	2.165189	1.932589
C	2.267483	3.241371	1.392092
C	0.957619	-4.460166	1.021744
H	3.229647	-0.894261	-0.762832
H	2.058317	-0.149710	-1.837745
H	0.057836	-0.475484	2.043358
H	3.501294	0.111214	1.620011
H	1.157216	2.030092	-1.398825
H	-2.898839	0.235538	-1.848183
H	-2.138019	0.571129	2.363880
H	3.451449	2.261038	2.887320
H	2.228750	4.184607	1.923785
H	1.695471	-4.378553	1.822779
H	1.383495	-5.038648	0.199309
H	0.081811	-4.982204	1.402554

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	1.730014
Cl2	C16	1.727817
O3	C19	1.416448
O3	N4	1.362949
N4	C7	1.272504
N5	C18	1.328463
N5	C13	1.327284
C6	C7	1.502381
C6	C9	1.503290
C6	H20	1.090109
C6	H21	1.092882
C7	C8	1.482477
C8	C11	1.391915
C8	C10	1.388472
C9	C13	1.389288
C9	C12	1.388845
C10	C14	1.386240
C11	C15	1.383241
C11	H22	1.081987
C12	C17	1.385159
C12	H23	1.083434
C13	H24	1.085698
C14	C16	1.384077
C14	H25	1.081017
C15	C16	1.386271
C15	H26	1.080870
C17	C18	1.385909
C17	H27	1.081102
C18	H28	1.083463
C19	H31	1.088384
C19	H29	1.092128
C19	H30	1.091976

Solvation input


CPCM Dielectric	-0.02251250Eh
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	-1645.85667894	Eh
Nuclear Repulsion	1633.90784370	Eh
Electronic Energy	-3279.76452263	Eh
One Electron Energy	-5503.79899393	Eh
Two Electron Energy	2224.03447130	Eh
Potential Energy	-3287.31356079	Eh
Kinetic Energy	1641.45688185	Eh
Virial Ratio	2.00268042
Dispersion correction	-0.016287759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.37365	-18.43178	0.94188
y	-6.14295	5.22342	-0.91953
z	10.94083	-9.75352	1.18731
μ [Debye]			4.50579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85667894	Eh
Final Single Point Energy	-1645.8729667
CPCM Dielectric	-0.0225125	Eh
Nuclear Repulsion	1633.9078437	Eh
Dispersion correction	-0.016287759	Eh

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