pyrifenox_E_CONF17_gas

Title:	pyrifenox_E_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213123
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF17_gas
Cl	-0.066505	0.545736	1.873763
Cl	-4.476066	-1.946087	0.158863
O	3.450266	-0.927187	0.039930
N	2.149845	-1.275142	0.243507
N	-0.141305	3.505873	-0.922326
C	1.681734	0.290368	-1.629778
C	1.342475	-0.705362	-0.550195
C	-0.094373	-1.009134	-0.344120
C	1.400528	1.680369	-1.124595
C	-0.820784	-0.491285	0.724287
C	-0.767800	-1.809557	-1.261118
C	2.310696	2.355053	-0.320370
C	0.189979	2.311619	-1.387472
C	-2.169252	-0.774192	0.884513
C	-2.110334	-2.110536	-1.120995
C	-2.801275	-1.587167	-0.039773
C	1.977958	3.605747	0.167396
C	0.737288	4.135259	-0.158443
C	4.272623	-1.622729	0.950838
H	2.722089	0.195915	-1.937920
H	1.061487	0.085956	-2.505653
H	-0.219955	-2.218524	-2.100874
H	3.261412	1.898573	-0.074715
H	-0.551546	1.818627	-2.010253
H	-2.716790	-0.360756	1.719238
H	-2.611977	-2.744535	-1.838016
H	2.662363	4.161692	0.793712
H	0.442299	5.110975	0.211655
H	4.017857	-1.387107	1.986280
H	5.291384	-1.296208	0.750224
H	4.210464	-2.704061	0.809680

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	1.722105
Cl2	C16	1.724298
O3	C19	1.410604
O3	N4	1.361474
N4	C7	1.267461
N5	C13	1.323765
N5	C18	1.323469
C6	C7	1.507340
C6	C9	1.505453
C6	H21	1.092542
C6	H20	1.089133
C7	C8	1.482996
C8	C10	1.391881
C8	C11	1.391067
C9	C13	1.390327
C9	C12	1.389382
C10	C14	1.387110
C11	C15	1.382975
C11	H22	1.082857
C12	C17	1.383064
C12	H23	1.082858
C13	H24	1.086626
C14	C16	1.383722
C14	H25	1.080506
C15	C16	1.385769
C15	H26	1.080611
C17	C18	1.387738
C17	H27	1.081553
C18	H28	1.084441
C19	H31	1.092277
C19	H29	1.092046
C19	H30	1.088456

Total SCF energy

	Value	Units
Total Energy	-1645.84345580	Eh
Nuclear Repulsion	1637.82061741	Eh
Electronic Energy	-3283.66407321	Eh
One Electron Energy	-5511.28096686	Eh
Two Electron Energy	2227.61689364	Eh
Potential Energy	-3287.32846566	Eh
Kinetic Energy	1641.48500986	Eh
Virial Ratio	2.00265518
Dispersion correction	-0.016502332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.58827	-21.41428	1.17399
y	3.67979	-4.15982	-0.48003
z	-6.56331	6.28163	-0.28168
μ [Debye]			3.30241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8434558	Eh
Final Single Point Energy	-1645.85995813
Nuclear Repulsion	1637.82061741	Eh
Dispersion correction	-0.016502332	Eh

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