diflufenzopyr_CONF3_water

Title:	diflufenzopyr_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357634
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F2N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
diflufenzopyr_CONF3_water
F	3.928646	3.074006	-0.247330
F	5.932985	-1.138512	-0.210769
O	-1.052785	2.100778	0.737682
O	1.511274	-2.981429	-0.008414
O	-1.850009	0.586969	2.180564
N	1.164251	-0.721205	-0.208207
N	-4.727395	-0.361357	-0.779839
N	-1.442021	-1.170165	-0.137735
N	-0.589718	-2.199360	-0.072360
C	-3.555130	-0.194684	-0.177328
C	-2.699082	-1.394909	-0.090397
C	-3.133624	1.058958	0.282014
C	2.459067	-0.217739	-0.211973
C	-3.934705	2.162026	0.019529
C	3.609364	-1.007220	-0.208504
C	2.577120	1.175286	-0.226391
C	-3.312466	-2.753236	0.006436
C	-5.145339	1.980944	-0.624295
C	3.832507	1.739100	-0.235301
C	4.835221	-0.371444	-0.215788
C	0.768470	-2.015350	-0.093052
C	4.998490	0.997813	-0.228869
C	-5.503348	0.693403	-0.984741
C	-1.889206	1.291081	1.062272
H	-3.631214	3.148139	0.346797
H	3.573461	-2.083514	-0.202449
H	1.698576	1.808075	-0.223711
H	0.425067	-0.032676	-0.263229
H	-2.965199	-3.270214	0.904711
H	-4.394719	-2.701433	0.052215
H	-3.043417	-3.373586	-0.851966
H	-5.803854	2.813563	-0.825960
H	5.975634	1.461314	-0.233764
H	-6.455139	0.503872	-1.465733
H	-0.910008	-3.157532	0.021027
H	-1.021638	0.755892	2.658337

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C19	1.338418
F2	C20	1.339218
O3	C24	1.208540
O4	C21	1.221569
O5	H36	0.971082
O5	C24	1.322077
N6	C21	1.358203
N6	C13	1.389259
N6	H28	1.011678
N7	C10	1.328535
N7	C23	1.325370
N8	C11	1.277871
N8	N9	1.337885
N9	C21	1.370753
N9	H35	1.014594
C10	C11	1.476792
C10	C12	1.400100
C11	C17	1.493542
C12	C24	1.487031
C12	C14	1.388304
C13	C16	1.398093
C13	C15	1.395161
C14	C18	1.383089
C14	H25	1.082419
C15	C20	1.380938
C15	H26	1.076910
C16	H27	1.082714
C16	C19	1.376213
C17	H29	1.093050
C17	H30	1.084459
C17	H31	1.092738
C18	H32	1.080539
C18	C23	1.384144
C19	C22	1.381689
C20	C22	1.379019
C22	H33	1.081512
C23	H34	1.083135

Solvation input


CPCM Dielectric	-0.04619895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1223.35737517	Eh
Nuclear Repulsion	1989.22354781	Eh
Electronic Energy	-3212.58092298	Eh
One Electron Energy	-5625.19779766	Eh
Two Electron Energy	2412.61687468	Eh
Potential Energy	-2441.94099751	Eh
Kinetic Energy	1218.58362234	Eh
Virial Ratio	2.00391746
Dispersion correction	-0.016880122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.62859	21.21400	-3.41458
y	-5.78892	6.38511	0.59618
z	0.44334	0.24759	0.69093
μ [Debye]			8.98381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1223.35737517	Eh
Final Single Point Energy	-1223.37425529
CPCM Dielectric	-0.04619895	Eh
Nuclear Repulsion	1989.22354781	Eh
Dispersion correction	-0.016880122	Eh

Report data

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