pyrifenox_E_CONF72_gas

Title:	pyrifenox_E_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213071
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_CONF72_gas
Cl	-0.236243	-0.976445	2.829579
Cl	-4.583100	-2.207842	-0.039307
O	3.177711	-0.480147	-0.494061
N	1.931844	-1.014686	-0.480086
N	2.807370	3.544051	-1.653641
C	1.397184	1.038232	0.783552
C	1.094436	-0.302057	0.156745
C	-0.299394	-0.796793	0.130347
C	1.468930	2.098771	-0.284939
C	-1.010864	-1.094790	1.289655
C	-0.950648	-0.973823	-1.087418
C	0.320268	2.582164	-0.900311
C	2.685397	2.623842	-0.710043
C	-2.325420	-1.528952	1.250367
C	-2.263032	-1.407421	-1.155947
C	-2.943987	-1.675804	0.020018
C	0.435263	3.540516	-1.892793
C	1.702952	3.987851	-2.233773
C	4.054838	-1.315222	-1.217368
H	0.616396	1.294563	1.499111
H	2.335137	0.994680	1.338895
H	-0.410059	-0.758044	-1.998919
H	-0.655581	2.215726	-0.602699
H	3.607703	2.279692	-0.254427
H	-2.852559	-1.761249	2.164610
H	-2.750852	-1.533455	-2.111991
H	-0.438666	3.939790	-2.389202
H	1.832006	4.738768	-3.005554
H	5.027122	-0.827272	-1.190018
H	3.741128	-1.425858	-2.257460
H	4.136646	-2.305145	-0.763569

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	1.727834
Cl2	C16	1.724319
O3	C19	1.410629
O3	N4	1.355770
N4	C7	1.270687
N5	C18	1.324104
N5	C13	1.323646
C6	C7	1.510271
C6	C9	1.507171
C6	H21	1.090898
C6	H20	1.089661
C7	C8	1.479264
C8	C10	1.392475
C8	C11	1.392273
C9	C13	1.391476
C9	C12	1.389883
C10	C14	1.384954
C11	C15	1.383855
C11	H22	1.081495
C12	C17	1.384443
C12	H23	1.084035
C13	H24	1.084746
C14	C16	1.384900
C14	H25	1.080591
C15	C16	1.385144
C15	H26	1.080682
C17	C18	1.386871
C17	H27	1.081477
C18	H28	1.084517
C19	H31	1.092050
C19	H30	1.091992
C19	H29	1.088200

Total SCF energy

	Value	Units
Total Energy	-1645.84625570	Eh
Nuclear Repulsion	1596.30218258	Eh
Electronic Energy	-3242.14843827	Eh
One Electron Energy	-5427.81573731	Eh
Two Electron Energy	2185.66729904	Eh
Potential Energy	-3287.32223288	Eh
Kinetic Energy	1641.47597718	Eh
Virial Ratio	2.00266241
Dispersion correction	-0.015285553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82107	-20.13994	-0.31887
y	10.61748	-10.75341	-0.13593
z	-12.19586	12.00822	-0.18764
μ [Debye]			1.00188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8462557	Eh
Final Single Point Energy	-1645.86154125
Nuclear Repulsion	1596.30218258	Eh
Dispersion correction	-0.015285553	Eh

Report data

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