dichlobentiazox_CONF4_gas

Title:	dichlobentiazox_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400648
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H6Cl2N2O3S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

26
dichlobentiazox_CONF4_gas
Cl	3.087856	-2.781321	0.877631
Cl	4.922070	-0.245891	1.857374
S	-2.169643	1.675090	-1.409410
S	1.722846	0.976526	-0.340416
O	-0.649573	-1.515980	-0.257763
O	-2.680635	1.688314	-2.756011
O	-1.701766	2.883787	-0.781347
N	-0.975913	0.492049	-1.283976
N	3.101087	1.110389	0.546529
C	-3.309611	0.815190	-0.338230
C	-2.715200	-0.364863	0.068079
C	-1.372966	-0.458161	-0.528766
C	-4.577712	1.173120	0.055830
C	-3.380921	-1.242143	0.903971
C	0.631138	-1.596523	-0.896846
C	-5.251401	0.293066	0.897071
C	-4.661968	-0.895322	1.314755
C	1.654533	-0.735710	-0.240398
C	2.719512	-1.160477	0.499508
C	3.512134	-0.055047	0.917276
H	-5.034671	2.096688	-0.272007
H	-2.922386	-2.166215	1.228174
H	0.530613	-1.347169	-1.954611
H	0.923699	-2.640419	-0.809049
H	-6.250789	0.536943	1.231020
H	-5.210315	-1.559216	1.968714

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	C19	1.704638
Cl2	C20	1.705323
S3	C10	1.785044
S3	O7	1.440250
S3	O6	1.440355
S3	N8	1.685322
S4	C18	1.716515
S4	N9	1.644427
O5	C12	1.309855
O5	C15	1.433574
N8	C12	1.277064
N9	C20	1.290215
C10	C13	1.375310
C10	C11	1.382366
C11	C12	1.471911
C11	C14	1.382577
C13	H21	1.081326
C13	C16	1.391416
C14	H22	1.081328
C14	C17	1.389284
C15	C18	1.489718
C15	H24	1.087667
C15	H23	1.091398
C16	H25	1.081561
C16	C17	1.390740
C17	H26	1.081250
C18	C19	1.364576
C19	C20	1.422939

Total SCF energy

	Value	Units
Total Energy	-2474.81112236	Eh
Nuclear Repulsion	2108.43003388	Eh
Electronic Energy	-4583.24115624	Eh
One Electron Energy	-7597.85260034	Eh
Two Electron Energy	3014.61144410	Eh
Potential Energy	-4943.83227450	Eh
Kinetic Energy	2469.02115214	Eh
Virial Ratio	2.00234505
Dispersion correction	-0.013087250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.65058	26.04375	-1.60682
y	-0.66714	-1.44450	-2.11165
z	-2.40023	3.27263	0.87240
μ [Debye]			7.09977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2474.81112236	Eh
Final Single Point Energy	-2474.82420961
Nuclear Repulsion	2108.43003388	Eh
Dispersion correction	-0.013087250	Eh

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