bixlozone_CONF11_gas

Title:	bixlozone_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369797
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_CONF11_gas
Cl	-1.100865	3.009067	-0.364036
Cl	-4.318879	-1.235323	-0.788644
O	1.854402	1.461336	-0.478313
O	2.384795	-1.058788	1.790310
N	1.811401	0.923407	0.807489
C	3.178436	-0.457124	-0.454957
C	3.074274	0.962596	-1.002769
C	2.434084	-0.286894	0.861454
C	2.377096	-1.450436	-1.301456
C	4.604499	-0.934284	-0.245271
C	0.631066	1.271908	1.552153
C	-0.625930	0.685090	0.962461
C	-1.452153	1.376258	0.081883
C	-0.978205	-0.624979	1.278993
C	-2.589014	0.794702	-0.459998
C	-2.102257	-1.231190	0.747806
C	-2.904863	-0.508533	-0.119820
H	3.915706	1.578354	-0.658643
H	3.011819	1.020952	-2.089293
H	1.354975	-1.109508	-1.473603
H	2.853796	-1.586579	-2.273599
H	2.328850	-2.422610	-0.811544
H	5.118604	-1.047341	-1.200995
H	5.178437	-0.236145	0.365267
H	4.614904	-1.900626	0.257330
H	0.575289	2.356728	1.631581
H	0.786552	0.881814	2.557567
H	-0.346908	-1.184846	1.957051
H	-3.218528	1.353813	-1.137121
H	-2.353967	-2.248772	1.010648

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	1.728674
Cl2	C17	1.724816
O3	N5	1.394455
O3	C7	1.418409
O4	C8	1.208728
N5	C8	1.362158
N5	C11	1.438460
C6	C8	1.521833
C6	C7	1.525304
C6	C10	1.518323
C6	C9	1.531462
C7	H18	1.097993
C7	H19	1.089881
C9	H22	1.089708
C9	H21	1.091256
C9	H20	1.091145
C10	H25	1.089281
C10	H23	1.091098
C10	H24	1.090669
C11	C12	1.507359
C11	H27	1.089590
C11	H26	1.089153
C12	C13	1.391321
C12	C14	1.393044
C13	C15	1.387190
C14	C16	1.383165
C14	H28	1.082474
C15	H29	1.080458
C15	C17	1.383439
C16	H30	1.080702
C16	C17	1.385346

Total SCF energy

	Value	Units
Total Energy	-1590.75342642	Eh
Nuclear Repulsion	1473.62651699	Eh
Electronic Energy	-3064.37994341	Eh
One Electron Energy	-5111.47232565	Eh
Two Electron Energy	2047.09238224	Eh
Potential Energy	-3177.35718058	Eh
Kinetic Energy	1586.60375416	Eh
Virial Ratio	2.00261544
Dispersion correction	-0.015847815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94176	-29.33886	0.60290
y	-9.17004	9.29938	0.12933
z	-0.61022	0.08331	-0.52691
μ [Debye]			2.06160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75342642	Eh
Final Single Point Energy	-1590.76927424
Nuclear Repulsion	1473.62651699	Eh
Dispersion correction	-0.015847815	Eh

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