bixlozone_CONF39_water

Title:	bixlozone_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369746
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF39_water
Cl	-0.879118	2.448869	-0.760144
Cl	-4.169771	-1.751674	-0.763615
O	2.127375	-0.916257	1.425535
O	2.360292	1.660106	-0.838039
N	1.915626	0.400202	1.012402
C	3.315869	-0.583259	-0.548406
C	3.362917	-1.276942	0.804961
C	2.489533	0.636914	-0.189879
C	4.684614	-0.212356	-1.087550
C	2.514874	-1.396746	-1.569398
C	0.694862	0.980519	1.516930
C	-0.541449	0.341644	0.937557
C	-1.290310	0.904481	-0.093518
C	-0.968662	-0.888778	1.433865
C	-2.408183	0.273659	-0.620631
C	-2.073091	-1.547771	0.923226
C	-2.782576	-0.955302	-0.108397
H	3.398467	-2.363885	0.751397
H	4.202887	-0.915435	1.408950
H	4.598627	0.330366	-2.028925
H	5.240131	0.409614	-0.384586
H	5.271431	-1.111921	-1.277380
H	3.064317	-2.303047	-1.827674
H	1.538524	-1.695887	-1.183940
H	2.355327	-0.827809	-2.485709
H	0.741447	2.046938	1.309127
H	0.694640	0.875148	2.601782
H	-0.429256	-1.341971	2.255255
H	-2.975041	0.738304	-1.415553
H	-2.374235	-2.502813	1.330167

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	C13	1.731648
Cl2	C17	1.728534
O3	N5	1.395916
O3	C7	1.428905
O4	C8	1.218087
N5	C8	1.353101
N5	C11	1.442769
C6	C8	1.516639
C6	C9	1.517138
C6	C10	1.531594
C6	C7	1.521516
C7	H18	1.088843
C7	H19	1.095920
C9	H20	1.090013
C9	H21	1.090690
C9	H22	1.090691
C10	H25	1.090307
C10	H23	1.090860
C10	H24	1.091477
C11	C12	1.507415
C11	H26	1.087475
C11	H27	1.089957
C12	C13	1.393088
C12	C14	1.393833
C13	C15	1.387597
C14	C16	1.383758
C14	H28	1.082139
C15	H29	1.081260
C15	C17	1.383076
C16	H30	1.080923
C16	C17	1.385148

Solvation input


CPCM Dielectric	-0.02793317Eh
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	-1590.76299969	Eh
Nuclear Repulsion	1474.71825257	Eh
Electronic Energy	-3065.48125225	Eh
One Electron Energy	-5114.23944838	Eh
Two Electron Energy	2048.75819613	Eh
Potential Energy	-3177.32318942	Eh
Kinetic Energy	1586.56018974	Eh
Virial Ratio	2.00264901
Dispersion correction	-0.015809045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59746	-28.76610	0.83136
y	-8.65815	6.84633	-1.81182
z	1.67922	-0.40029	1.27893
μ [Debye]			6.02010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76299969	Eh
Final Single Point Energy	-1590.77880873
CPCM Dielectric	-0.02793317	Eh
Nuclear Repulsion	1474.71825257	Eh
Dispersion correction	-0.015809045	Eh

Report data

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