bixlozone_CONF18_water

Title:	bixlozone_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369758
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_CONF18_water
Cl	-0.507062	2.363703	0.469168
Cl	-4.221413	-1.275870	1.715846
O	2.204942	1.528048	-0.886890
O	1.625258	-1.865832	-0.871840
N	1.574041	0.362818	-1.316440
C	3.252623	-0.303435	0.119281
C	3.495569	1.081692	-0.464865
C	2.073071	-0.736600	-0.729953
C	4.442948	-1.232805	-0.028566
C	2.774056	-0.236919	1.572521
C	0.258919	0.504972	-1.898787
C	-0.861684	0.096227	-0.977459
C	-1.270667	0.852414	0.117708
C	-1.534596	-1.098771	-1.211655
C	-2.298970	0.443873	0.952916
C	-2.568235	-1.534912	-0.400301
C	-2.937466	-0.754370	0.681461
H	3.875077	1.809042	0.251237
H	4.171469	1.032116	-1.326147
H	4.761855	-1.316587	-1.068138
H	5.286866	-0.859828	0.552807
H	4.206205	-2.232194	0.336779
H	3.585478	0.110842	2.212968
H	1.931566	0.445899	1.697779
H	2.465718	-1.221135	1.926408
H	0.215699	-0.110575	-2.797170
H	0.156247	1.537359	-2.230473
H	-1.243743	-1.705286	-2.059830
H	-2.597307	1.052162	1.795468
H	-3.069723	-2.469201	-0.609985

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	1.729338
Cl2	C17	1.729287
O3	C7	1.429355
O3	N5	1.392950
O4	C8	1.223043
N5	C11	1.445296
N5	C8	1.342281
C6	C10	1.531456
C6	C9	1.517386
C6	C8	1.516632
C6	C7	1.522769
C7	H18	1.088975
C7	H19	1.095949
C9	H20	1.090610
C9	H22	1.090093
C9	H21	1.090552
C10	H23	1.090649
C10	H24	1.091659
C10	H25	1.090408
C11	C12	1.507206
C11	H27	1.089211
C11	H26	1.089889
C12	C13	1.392292
C12	C14	1.391287
C13	C15	1.386321
C14	H28	1.082523
C14	C16	1.384530
C15	H29	1.081163
C15	C17	1.384612
C16	H30	1.080904
C16	C17	1.384119

Solvation input


CPCM Dielectric	-0.02810602Eh
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	-1590.76204196	Eh
Nuclear Repulsion	1483.34648306	Eh
Electronic Energy	-3074.10852502	Eh
One Electron Energy	-5131.64417174	Eh
Two Electron Energy	2057.53564671	Eh
Potential Energy	-3177.32534926	Eh
Kinetic Energy	1586.56330731	Eh
Virial Ratio	2.00264643
Dispersion correction	-0.016110352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77344	-27.70163	1.07181
y	-5.12087	6.10777	0.98690
z	-4.28365	3.87534	-0.40831
μ [Debye]			3.84600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76204196	Eh
Final Single Point Energy	-1590.77815231
CPCM Dielectric	-0.02810602	Eh
Nuclear Repulsion	1483.34648306	Eh
Dispersion correction	-0.016110352	Eh

Report data

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