pyrifenox_E_CONF35_water

Title:	pyrifenox_E_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434352
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_CONF35_water
Cl	-0.167365	-1.255378	2.827218
Cl	-4.497014	-1.755101	-0.289692
O	3.436842	-0.782538	-0.160891
N	2.151950	-1.229993	-0.226786
N	-0.138157	3.492611	-1.199593
C	1.609799	0.913897	0.908375
C	1.311854	-0.431099	0.298849
C	-0.111860	-0.814085	0.162385
C	1.391623	1.977050	-0.135139
C	-0.893855	-1.157803	1.260798
C	-0.724324	-0.782015	-1.086436
C	2.395610	2.365787	-1.014099
C	0.145470	2.576378	-0.282186
C	-2.241054	-1.453011	1.138751
C	-2.069676	-1.071836	-1.241191
C	-2.814925	-1.400096	-0.121337
C	2.115065	3.325852	-1.972369
C	0.836093	3.856011	-2.026386
C	4.316459	-1.733935	-0.732839
H	0.936842	1.085869	1.749060
H	2.625964	0.957954	1.296720
H	-0.139385	-0.513164	-1.955432
H	3.383792	1.929065	-0.947150
H	-0.663175	2.306177	0.389329
H	-2.826829	-1.723763	2.005848
H	-2.525160	-1.034793	-2.220473
H	2.872398	3.659099	-2.668061
H	0.587994	4.606060	-2.767787
H	5.313305	-1.303727	-0.661847
H	4.085233	-1.919209	-1.783536
H	4.300457	-2.680628	-0.188810

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	1.729445
Cl2	C16	1.727367
O3	N4	1.362169
O3	C19	1.416336
N4	C7	1.272904
N5	C18	1.328461
N5	C13	1.327239
C6	C9	1.505595
C6	H21	1.088735
C6	H20	1.090503
C6	C7	1.506422
C7	C8	1.480629
C8	C11	1.391292
C8	C10	1.391463
C9	C12	1.389848
C9	C13	1.390581
C10	C14	1.384553
C11	H22	1.081475
C11	C15	1.384889
C12	H23	1.082456
C12	C17	1.385176
C13	H24	1.085287
C14	H25	1.080878
C14	C16	1.385622
C15	H26	1.080662
C15	C16	1.384638
C17	C18	1.385553
C17	H27	1.081015
C18	H28	1.083421
C19	H29	1.088035
C19	H30	1.091676
C19	H31	1.091994

Solvation input


CPCM Dielectric	-0.02078495Eh
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	-1645.85665743	Eh
Nuclear Repulsion	1607.70852912	Eh
Electronic Energy	-3253.56518655	Eh
One Electron Energy	-5451.24246491	Eh
Two Electron Energy	2197.67727835	Eh
Potential Energy	-3287.30974621	Eh
Kinetic Energy	1641.45308878	Eh
Virial Ratio	2.00268273
Dispersion correction	-0.015662449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18812	-21.59125	1.59687
y	9.31239	-9.34073	-0.02835
z	-10.73060	10.26147	-0.46913
μ [Debye]			4.23107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85665743	Eh
Final Single Point Energy	-1645.87231988
CPCM Dielectric	-0.02078495	Eh
Nuclear Repulsion	1607.70852912	Eh
Dispersion correction	-0.015662449	Eh

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