pyrifenox_E_CONF43_gas

Title:	pyrifenox_E_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434407
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_CONF43_gas
Cl	-0.240652	-1.148809	2.853513
Cl	-4.503520	-1.998165	-0.272754
O	3.358451	-0.638890	-0.207813
N	2.091372	-1.131036	-0.265313
N	0.030607	3.526000	-1.402363
C	1.511366	0.965813	0.922005
C	1.235433	-0.378501	0.293575
C	-0.173207	-0.817374	0.170716
C	1.422564	2.036487	-0.134264
C	-0.949238	-1.148765	1.277341
C	-0.774319	-0.880261	-1.082331
C	2.536204	2.474464	-0.839863
C	0.195570	2.606186	-0.465324
C	-2.279131	-1.514605	1.154460
C	-2.101371	-1.242307	-1.234490
C	-2.846138	-1.552282	-0.108734
C	2.377022	3.442792	-1.816779
C	1.103629	3.933297	-2.063157
C	4.252006	-1.555630	-0.799661
H	0.774499	1.159188	1.701576
H	2.491510	0.975966	1.397973
H	-0.185558	-0.627402	-1.953443
H	3.513422	2.063228	-0.623779
H	-0.701839	2.297984	0.063924
H	-2.859041	-1.774415	2.028383
H	-2.552182	-1.277710	-2.215918
H	3.223457	3.812375	-2.379436
H	0.942871	4.690494	-2.822734
H	4.261141	-2.511696	-0.271845
H	5.239611	-1.103004	-0.732104
H	4.011763	-1.734220	-1.849985

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	1.728124
Cl2	C16	1.724131
O3	N4	1.360516
O3	C19	1.410368
N4	C7	1.269368
N5	C13	1.323372
N5	C18	1.324355
C6	H21	1.089647
C6	C9	1.506630
C6	C7	1.509385
C6	H20	1.089999
C7	C8	1.480530
C8	C10	1.391640
C8	C11	1.391193
C9	C12	1.389204
C9	C13	1.392721
C10	C14	1.384758
C11	H22	1.081394
C11	C15	1.383942
C12	H23	1.082018
C12	C17	1.384689
C13	H24	1.086478
C14	C16	1.385127
C14	H25	1.080527
C15	C16	1.384951
C15	H26	1.080595
C17	H27	1.081493
C17	C18	1.386660
C18	H28	1.084503
C19	H29	1.092124
C19	H30	1.088484
C19	H31	1.092150

Total SCF energy

	Value	Units
Total Energy	-1645.84660701	Eh
Nuclear Repulsion	1602.58450625	Eh
Electronic Energy	-3248.43111326	Eh
One Electron Energy	-5440.50350872	Eh
Two Electron Energy	2192.07239546	Eh
Potential Energy	-3287.32428835	Eh
Kinetic Energy	1641.47768133	Eh
Virial Ratio	2.00266158
Dispersion correction	-0.015447693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47328	-22.29361	1.17967
y	9.99607	-10.11543	-0.11936
z	-10.66956	10.44331	-0.22625
μ [Debye]			3.06817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84660701	Eh
Final Single Point Energy	-1645.86205471
Nuclear Repulsion	1602.58450625	Eh
Dispersion correction	-0.015447693	Eh

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