pyrazoxyfen_CONF177_gas

Title:	pyrazoxyfen_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376792
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_CONF177_gas
Cl	1.858168	-2.184904	-1.660984
Cl	3.057866	2.986535	-2.282243
O	-1.024535	-1.006495	-0.664279
O	2.146560	-1.706863	2.342469
O	-3.430008	0.199673	-0.538194
N	-1.734857	-2.932798	0.404322
N	-1.353632	-3.826729	1.332623
C	0.198582	-2.204807	1.151621
C	-0.840465	-1.953412	0.256663
C	-0.210406	-3.401309	1.806505
C	1.443694	-1.498682	1.376303
C	1.864448	-0.428464	0.407407
C	0.500570	-4.160754	2.867788
C	-2.950771	-3.159960	-0.335646
C	-1.068073	0.338563	-0.256501
C	-2.480005	0.900406	-0.299220
C	2.043675	-0.623270	-0.957374
C	2.130114	0.835675	0.927094
C	-2.624991	2.352912	-0.012080
C	2.416374	0.421981	-1.791744
C	2.489011	1.896111	0.115539
C	2.618819	1.679196	-1.248315
C	-3.905642	2.905130	-0.009167
C	-1.529544	3.173806	0.255690
C	-4.086375	4.250042	0.256622
C	-1.712706	4.520906	0.521951
C	-2.990110	5.060035	0.522810
H	-0.048459	-5.072247	3.095321
H	1.510019	-4.427814	2.556599
H	0.599096	-3.572653	3.779082
H	-2.805487	-3.956548	-1.064403
H	-3.731058	-3.456589	0.360380
H	-3.250254	-2.250117	-0.843407
H	-0.676161	0.471972	0.756638
H	-0.422617	0.911038	-0.928128
H	2.040235	0.988543	1.994866
H	2.555724	0.250660	-2.849728
H	2.681762	2.873257	0.535736
H	-4.756266	2.270064	-0.216399
H	-0.520535	2.780462	0.257910
H	-5.083334	4.669727	0.257313
H	-0.856915	5.149737	0.726983
H	-3.132316	6.112273	0.730753

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	1.722841
Cl2	C22	1.723631
O3	C15	1.406186
O3	C9	1.333667
O4	C11	1.212781
O5	C16	1.204426
N6	N7	1.343945
N6	C9	1.334518
N6	C14	1.441389
N7	C10	1.308630
C8	C11	1.448930
C8	C10	1.423995
C8	C9	1.394191
C10	C13	1.486124
C11	C12	1.503715
C12	C18	1.392372
C12	C17	1.390215
C13	H30	1.089049
C13	H28	1.088128
C13	H29	1.089563
C14	H31	1.089379
C14	H33	1.084124
C14	H32	1.086871
C15	H34	1.094460
C15	C16	1.520212
C15	H35	1.093354
C16	C19	1.487698
C17	C20	1.388390
C18	C21	1.382734
C18	H36	1.082397
C19	C23	1.394640
C19	C24	1.394838
C20	H37	1.080786
C20	C22	1.384517
C21	H38	1.080987
C21	C22	1.387083
C23	C25	1.382786
C23	H39	1.081580
C24	C26	1.385324
C24	H40	1.082970
C25	H41	1.081695
C25	C27	1.388791
C26	H42	1.081594
C26	C27	1.386514
C27	H43	1.081974

Total SCF energy

	Value	Units
Total Energy	-2027.42363574	Eh
Nuclear Repulsion	2772.99559348	Eh
Electronic Energy	-4800.41922922	Eh
One Electron Energy	-8292.14680517	Eh
Two Electron Energy	3491.72757594	Eh
Potential Energy	-4048.97974272	Eh
Kinetic Energy	2021.55610698	Eh
Virial Ratio	2.00290248
Dispersion correction	-0.025675421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.75444	20.10413	-0.65031
y	1.49227	0.47140	1.96367
z	14.55617	-14.92808	-0.37192
μ [Debye]			5.34216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42363574	Eh
Final Single Point Energy	-2027.44931116
Nuclear Repulsion	2772.99559348	Eh
Dispersion correction	-0.025675421	Eh

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