pyrifenox_E_CONF48_gas

Title:	pyrifenox_E_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213097
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_CONF48_gas
Cl	-0.080926	-2.310233	-2.035920
Cl	-4.551511	-1.824646	0.869807
O	3.283858	-0.354803	0.694004
N	2.014511	-0.801909	0.890563
N	0.067856	3.831819	-0.292172
C	1.538457	0.484062	-1.171577
C	1.205082	-0.422401	-0.010864
C	-0.208413	-0.804041	0.206407
C	1.455392	1.921249	-0.726053
C	-0.901194	-1.626577	-0.677082
C	-0.897623	-0.319555	1.313722
C	2.570533	2.633667	-0.304214
C	0.230160	2.582622	-0.697556
C	-2.233926	-1.948650	-0.483745
C	-2.229898	-0.624629	1.531112
C	-2.889853	-1.436292	0.623419
C	2.414264	3.944474	0.113972
C	1.142148	4.495976	0.106249
C	4.126092	-0.850533	1.710878
H	2.531262	0.260041	-1.561620
H	0.829674	0.312867	-1.981562
H	-0.373937	0.318913	2.012002
H	3.546948	2.167835	-0.307072
H	-0.667911	2.067549	-1.027443
H	-2.747744	-2.596058	-1.179755
H	-2.749574	-0.232334	2.393521
H	3.262043	4.530766	0.441322
H	0.983589	5.518691	0.430356
H	3.811114	-0.509137	2.699372
H	5.119686	-0.459830	1.499068
H	4.164079	-1.941961	1.709489

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	1.728197
Cl2	C16	1.724133
O3	C19	1.410368
O3	N4	1.360067
N4	C7	1.269556
N5	C18	1.324367
N5	C13	1.323319
C6	C7	1.509990
C6	C9	1.506950
C6	H20	1.089945
C6	H21	1.089843
C7	C8	1.480143
C8	C10	1.391784
C8	C11	1.391360
C9	C13	1.392631
C9	C12	1.388894
C10	C14	1.384661
C11	C15	1.383938
C11	H22	1.081427
C12	C17	1.384743
C12	H23	1.081847
C13	H24	1.086580
C14	C16	1.385122
C14	H25	1.080544
C15	C16	1.385007
C15	H26	1.080605
C17	C18	1.386540
C17	H27	1.081492
C18	H28	1.084496
C19	H29	1.092192
C19	H31	1.092090
C19	H30	1.088458

Total SCF energy

	Value	Units
Total Energy	-1645.84648091	Eh
Nuclear Repulsion	1600.46379229	Eh
Electronic Energy	-3246.31027320	Eh
One Electron Energy	-5436.26132199	Eh
Two Electron Energy	2189.95104879	Eh
Potential Energy	-3287.32345652	Eh
Kinetic Energy	1641.47697561	Eh
Virial Ratio	2.00266194
Dispersion correction	-0.015385516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.91435	-21.76007	1.15428
y	14.52814	-14.52880	-0.00066
z	6.33857	-6.04953	0.28904
μ [Debye]			3.02455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84648091	Eh
Final Single Point Energy	-1645.86186643
Nuclear Repulsion	1600.46379229	Eh
Dispersion correction	-0.015385516	Eh

Report data

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