pyrifenox_Z_CONF19_gas

Title:	pyrifenox_Z_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212925
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_Z_CONF19_gas
Cl	-0.568145	-1.456931	-2.600705
Cl	-4.441727	1.016294	0.157695
O	0.589874	-2.898420	0.936254
N	1.571674	-2.173959	0.343167
N	3.473353	2.108241	1.882839
C	2.174107	-0.181321	-0.798326
C	1.159508	-1.080339	-0.148485
C	-0.239231	-0.597046	-0.065300
C	2.376412	1.064001	0.021396
C	-1.106878	-0.699229	-1.144939
C	-0.708918	0.011572	1.093242
C	1.655199	2.227464	-0.208062
C	3.269412	1.069584	1.089283
C	-2.401748	-0.208515	-1.090966
C	-1.996348	0.511391	1.174943
C	-2.833837	0.396173	0.076836
C	1.857503	3.322245	0.616355
C	2.778163	3.211327	1.646579
C	1.122418	-4.100236	1.445125
H	3.110291	-0.731533	-0.900153
H	1.839616	0.082088	-1.804925
H	-0.048098	0.102070	1.944901
H	0.941396	2.275402	-1.021676
H	3.848760	0.176882	1.307158
H	-3.059984	-0.301576	-1.942839
H	-2.345293	0.984556	2.081561
H	1.313401	4.244294	0.465216
H	2.962277	4.048214	2.311165
H	0.287535	-4.630642	1.898933
H	1.885223	-3.918495	2.206052
H	1.552219	-4.721105	0.655678

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	1.727310
Cl2	C16	1.725224
O3	C19	1.409580
O3	N4	1.356660
N4	C7	1.267915
N5	C18	1.325106
N5	C13	1.322925
C6	C9	1.504559
C6	C7	1.503309
C6	H21	1.092936
C6	H20	1.090661
C7	C8	1.482215
C8	C11	1.390410
C8	C10	1.388839
C9	C13	1.392071
C9	C12	1.387964
C10	C14	1.385786
C11	C15	1.383463
C11	H22	1.081756
C12	C17	1.385329
C12	H23	1.083412
C13	H24	1.086292
C14	C16	1.384236
C14	H25	1.080566
C15	C16	1.385822
C15	H26	1.080557
C17	C18	1.386102
C17	H27	1.081233
C18	H28	1.084413
C19	H30	1.092662
C19	H31	1.092444
C19	H29	1.088256

Total SCF energy

	Value	Units
Total Energy	-1645.84608187	Eh
Nuclear Repulsion	1619.75991298	Eh
Electronic Energy	-3265.60599485	Eh
One Electron Energy	-5474.75608597	Eh
Two Electron Energy	2209.15009112	Eh
Potential Energy	-3287.34184715	Eh
Kinetic Energy	1641.49576528	Eh
Virial Ratio	2.00265021
Dispersion correction	-0.015848146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28205	-18.60916	-0.32711
y	-1.52189	1.55288	0.03099
z	9.73067	-9.89077	-0.16010
μ [Debye]			0.92904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84608187	Eh
Final Single Point Energy	-1645.86193001
Nuclear Repulsion	1619.75991298	Eh
Dispersion correction	-0.015848146	Eh

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