bifenox_CONF8_water

Title:	bifenox_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365133
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF8_water
Cl	-2.722816	-0.767492	-2.474889
Cl	-5.927266	2.223730	0.631888
O	-0.977614	-0.794799	-0.159828
O	4.192719	-2.176437	-0.659992
O	3.795921	-2.469185	1.525818
O	5.078348	0.172950	0.713980
O	4.439987	2.197106	0.501747
N	4.221243	1.008989	0.519505
C	2.586283	-0.813261	0.316943
C	0.263170	-0.284555	0.005567
C	2.868060	0.551262	0.315736
C	1.276792	-1.224071	0.172768
C	0.552418	1.075061	-0.020940
C	1.859265	1.487274	0.143618
C	-2.091402	-0.027154	0.035306
C	3.615773	-1.888853	0.486600
C	-3.032032	0.034354	-0.984062
C	-2.335314	0.617356	1.237335
C	-4.221948	0.721426	-0.804652
C	-3.511296	1.322558	1.423530
C	-4.446274	1.363549	0.400926
C	5.186806	-3.208163	-0.653513
H	1.029979	-2.278226	0.179716
H	-0.219562	1.817062	-0.170167
H	2.080988	2.544404	0.132915
H	-1.609592	0.563926	2.038836
H	-4.953994	0.756716	-1.599345
H	-3.694867	1.823374	2.363494
H	6.029544	-2.935510	-0.017956
H	5.523310	-3.300225	-1.681612
H	4.768481	-4.158640	-0.323372

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	C17	1.720795
Cl2	C21	1.728176
O3	C10	1.351758
O3	C15	1.366704
O4	C22	1.432728
O4	C16	1.315388
O5	C16	1.203832
O6	N8	1.213017
O7	N8	1.208216
N8	C11	1.442962
C9	C12	1.379970
C9	C11	1.393314
C9	C16	1.498510
C10	C13	1.390296
C10	C12	1.392148
C11	C14	1.386871
C12	H23	1.082685
C13	H24	1.081105
C13	C14	1.380162
C14	H25	1.080185
C15	C18	1.385554
C15	C17	1.388409
C17	C19	1.385697
C18	H26	1.082558
C18	C20	1.383803
C19	C21	1.384219
C19	H27	1.081052
C20	C21	1.386212
C20	H28	1.080762
C22	H31	1.089677
C22	H30	1.085679
C22	H29	1.090174

Solvation input


CPCM Dielectric	-0.03473197Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.20321349	Eh
Nuclear Repulsion	1955.44181828	Eh
Electronic Energy	-3845.64503177	Eh
One Electron Energy	-6480.06173551	Eh
Two Electron Energy	2634.41670374	Eh
Potential Energy	-3775.33073335	Eh
Kinetic Energy	1885.12751986	Eh
Virial Ratio	2.00269249
Dispersion correction	-0.014815197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12907	-21.98413	-1.85505
y	-6.98114	7.02343	0.04229
z	3.39541	-4.06885	-0.67344
μ [Debye]			5.01742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20321349	Eh
Final Single Point Energy	-1890.21802869
CPCM Dielectric	-0.03473197	Eh
Nuclear Repulsion	1955.44181828	Eh
Dispersion correction	-0.014815197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License