pyrazoxyfen_CONF105_gas

Title:	pyrazoxyfen_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF105_gas
Cl	0.427415	-0.490952	-2.388093
Cl	2.337141	3.949506	-0.121711
O	-1.552614	-0.987953	0.098530
O	2.499279	-2.551654	0.454481
O	-0.986280	0.844737	2.917992
N	-1.886047	-3.282855	-0.185052
N	-1.196496	-4.431044	-0.272993
C	0.219995	-2.703521	0.019102
C	-1.079254	-2.230140	-0.005622
C	0.068643	-4.108216	-0.149297
C	1.463911	-1.976903	0.195350
C	1.500850	-0.475473	0.110307
C	1.125794	-5.149891	-0.212098
C	-3.323117	-3.297026	-0.254378
C	-2.035923	-0.587949	1.380350
C	-1.435303	0.748728	1.801789
C	1.135341	0.267213	-1.007578
C	2.099181	0.202162	1.169900
C	-1.482986	1.904552	0.871921
C	1.375515	1.630878	-1.083376
C	2.326509	1.564200	1.129458
C	1.980746	2.265171	-0.014359
C	-2.077945	1.847345	-0.388042
C	-0.924392	3.108353	1.303895
C	-2.100208	2.968763	-1.201433
C	-0.954899	4.227612	0.493652
C	-1.537095	4.158023	-0.764566
H	1.852016	-4.930044	-0.993879
H	1.680544	-5.207324	0.723200
H	0.674971	-6.119362	-0.414228
H	-3.685585	-2.383764	-0.720629
H	-3.623366	-4.146044	-0.860805
H	-3.772117	-3.397776	0.734430
H	-3.127790	-0.496029	1.340468
H	-1.782747	-1.323658	2.146593
H	2.404956	-0.357836	2.043218
H	1.102705	2.183435	-1.970450
H	2.790561	2.069297	1.964360
H	-2.516093	0.933673	-0.760806
H	-0.464479	3.157741	2.281404
H	-2.557219	2.911191	-2.180248
H	-0.513717	5.153018	0.836928
H	-1.553053	5.031627	-1.402996

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	C17	1.726787
Cl2	C22	1.724971
O3	C9	1.333396
O3	C15	1.427114
O4	C11	1.212219
O5	C16	1.206958
N6	C9	1.338402
N6	C14	1.438811
N6	N7	1.342219
N7	C10	1.311524
C8	C11	1.451332
C8	C10	1.422826
C8	C9	1.383022
C10	C13	1.485463
C11	C12	1.504290
C12	C17	1.390987
C12	C18	1.392812
C13	H30	1.088105
C13	H28	1.089455
C13	H29	1.088958
C14	H31	1.087576
C14	H32	1.085696
C14	H33	1.090639
C15	H34	1.096455
C15	H35	1.092014
C15	C16	1.524815
C16	C19	1.484203
C17	C20	1.386727
C18	H36	1.081564
C18	C21	1.381471
C19	C24	1.395624
C19	C23	1.394545
C20	C22	1.382545
C20	H37	1.080113
C21	H38	1.080522
C21	C22	1.385363
C23	C25	1.385525
C23	H39	1.079687
C24	H40	1.081426
C24	C26	1.382087
C25	C27	1.386466
C25	H41	1.081782
C26	C27	1.388131
C26	H42	1.081137
C27	H43	1.082142

Total SCF energy

	Value	Units
Total Energy	-2027.41705006	Eh
Nuclear Repulsion	2906.74514009	Eh
Electronic Energy	-4934.16219015	Eh
One Electron Energy	-8560.33150046	Eh
Two Electron Energy	3626.16931031	Eh
Potential Energy	-4049.00133728	Eh
Kinetic Energy	2021.58428722	Eh
Virial Ratio	2.00288524
Dispersion correction	-0.030813354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92055	14.06947	-1.85108
y	-11.73693	12.57427	0.83735
z	5.89933	-6.25135	-0.35202
μ [Debye]			5.24102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.41705006	Eh
Final Single Point Energy	-2027.44786341
Nuclear Repulsion	2906.74514009	Eh
Dispersion correction	-0.030813354	Eh

Report data

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