pyrifenox_E_CONF61_gas

Title:	pyrifenox_E_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213082
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_CONF61_gas
Cl	-0.684211	-2.057315	-2.183621
Cl	-4.448729	-1.812142	1.612822
O	3.244675	-0.463638	0.060106
N	2.023353	-0.899594	0.458121
N	2.865772	3.753770	-0.338515
C	1.238810	0.524906	-1.401827
C	1.077041	-0.450575	-0.260881
C	-0.282773	-0.820838	0.189363
C	1.409680	1.919172	-0.855869
C	-1.178954	-1.513958	-0.619933
C	-0.710382	-0.464543	1.465570
C	0.331082	2.633720	-0.348338
C	2.654970	2.539649	-0.821333
C	-2.459979	-1.824142	-0.194354
C	-1.983960	-0.762826	1.916844
C	-2.853812	-1.437293	1.075812
C	0.540095	3.902811	0.164364
C	1.827779	4.417003	0.147599
C	4.242727	-0.984919	0.909867
H	2.094382	0.251221	-2.020359
H	0.359089	0.490946	-2.044045
H	-0.023835	0.065861	2.111263
H	-0.664127	2.204295	-0.358796
H	3.524219	2.020636	-1.210705
H	-3.133793	-2.369837	-0.839227
H	-2.297118	-0.472749	2.909656
H	-0.278264	4.486364	0.563504
H	2.028970	5.409045	0.536836
H	5.189460	-0.600910	0.535181
H	4.263918	-2.076551	0.887504
H	4.107649	-0.653607	1.941620

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	1.727752
Cl2	C16	1.724138
O3	C19	1.410651
O3	N4	1.356503
N4	C7	1.270468
N5	C18	1.324241
N5	C13	1.323496
C6	C7	1.509798
C6	C9	1.507065
C6	H20	1.090637
C6	H21	1.089728
C7	C8	1.479496
C8	C10	1.392306
C8	C11	1.392300
C9	C13	1.391737
C9	C12	1.389799
C10	C14	1.385048
C11	C15	1.383699
C11	H22	1.081478
C12	C17	1.384609
C12	H23	1.083954
C13	H24	1.084702
C14	C16	1.384947
C14	H25	1.080588
C15	C16	1.385238
C15	H26	1.080689
C17	C18	1.386652
C17	H27	1.081461
C18	H28	1.084496
C19	H30	1.092067
C19	H31	1.092029
C19	H29	1.088189

Total SCF energy

	Value	Units
Total Energy	-1645.84626591	Eh
Nuclear Repulsion	1597.73316542	Eh
Electronic Energy	-3243.57943133	Eh
One Electron Energy	-5430.67038653	Eh
Two Electron Energy	2187.09095520	Eh
Potential Energy	-3287.32388602	Eh
Kinetic Energy	1641.47762011	Eh
Virial Ratio	2.00266141
Dispersion correction	-0.015328968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.19768	-21.47442	-0.27674
y	13.52012	-13.56318	-0.04305
z	3.53984	-3.29573	0.24411
μ [Debye]			0.94433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84626591	Eh
Final Single Point Energy	-1645.86159488
Nuclear Repulsion	1597.73316542	Eh
Dispersion correction	-0.015328968	Eh

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