pyrifenox_E_CONF52_gas

Title:	pyrifenox_E_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213092
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_CONF52_gas
Cl	-0.020724	-2.348219	-2.036733
Cl	-4.502936	-1.572186	0.789560
O	3.432731	-0.691283	0.699697
N	2.132199	-1.064000	0.862927
N	-0.125442	3.689274	-0.653772
C	1.712704	0.432123	-1.075918
C	1.347023	-0.546886	0.010715
C	-0.092237	-0.840344	0.205391
C	1.390871	1.829369	-0.615631
C	-0.819572	-1.617381	-0.689816
C	-0.769199	-0.301379	1.294073
C	2.205915	2.509892	0.281871
C	0.235612	2.476255	-1.042378
C	-2.173998	-1.851858	-0.520591
C	-2.122332	-0.517638	1.487325
C	-2.815439	-1.292320	0.571975
C	1.840766	3.780223	0.692547
C	0.665225	4.325439	0.195916
C	4.248175	-1.409600	1.598657
H	2.766187	0.345582	-1.338734
H	1.137074	0.202022	-1.973489
H	-0.218955	0.308214	1.997895
H	3.112742	2.047190	0.651216
H	-0.433476	1.978261	-1.738444
H	-2.716321	-2.466274	-1.224811
H	-2.632419	-0.085723	2.336382
H	2.453348	4.341222	1.385192
H	0.349010	5.318000	0.497515
H	3.974621	-1.216146	2.638381
H	5.265960	-1.063983	1.426638
H	4.201996	-2.485403	1.416187

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	1.728140
Cl2	C16	1.724330
O3	C19	1.410339
O3	N4	1.362698
N4	C7	1.268926
N5	C13	1.323930
N5	C18	1.323567
C6	C7	1.507631
C6	C9	1.505901
C6	H21	1.090839
C6	H20	1.089214
C7	C8	1.481717
C8	C10	1.390755
C8	C11	1.390679
C9	C13	1.391114
C9	C12	1.390294
C10	C14	1.384950
C11	C15	1.383865
C11	H22	1.081544
C12	C17	1.384099
C12	H23	1.082979
C13	H24	1.086363
C14	C16	1.385002
C14	H25	1.080531
C15	C16	1.385061
C15	H26	1.080573
C17	C18	1.387732
C17	H27	1.081542
C18	H28	1.084496
C19	H29	1.092375
C19	H31	1.092145
C19	H30	1.088544

Total SCF energy

	Value	Units
Total Energy	-1645.84657760	Eh
Nuclear Repulsion	1607.02437951	Eh
Electronic Energy	-3252.87095711	Eh
One Electron Energy	-5449.36995263	Eh
Two Electron Energy	2196.49899552	Eh
Potential Energy	-3287.32269716	Eh
Kinetic Energy	1641.47611956	Eh
Virial Ratio	2.00266252
Dispersion correction	-0.015538350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37443	-21.27012	1.10431
y	12.68970	-12.68681	0.00289
z	7.24443	-6.69561	0.54881
μ [Debye]			3.13447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8465776	Eh
Final Single Point Energy	-1645.86211595
Nuclear Repulsion	1607.02437951	Eh
Dispersion correction	-0.015538350	Eh

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