tri-allate_CONF8_gas

Title:	tri-allate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365703
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF8_gas
Cl	-2.571456	0.903414	-1.517774
Cl	-3.524916	-1.739818	-0.179135
Cl	-2.218791	-1.030663	2.278586
S	0.244878	1.922722	-0.119786
O	0.660605	-0.383487	1.058646
N	2.339640	0.259551	-0.323941
C	2.897239	1.233736	-1.259668
C	3.128078	-0.953240	-0.050806
C	3.038277	0.651143	-2.661396
C	4.198857	1.833590	-0.739892
C	2.438011	-2.228465	-0.523728
C	3.596236	-1.040910	1.397805
C	1.145663	0.407106	0.285240
C	-1.290111	1.564247	0.772754
C	-2.130091	0.530139	0.103385
C	-2.563187	-0.601474	0.659586
H	2.187523	2.057201	-1.340121
H	4.026097	-0.841471	-0.661052
H	3.765474	-0.161177	-2.702997
H	2.082068	0.271651	-3.020007
H	3.375549	1.421746	-3.354742
H	4.545546	2.615482	-1.415832
H	4.997714	1.094199	-0.666143
H	4.055385	2.279099	0.244038
H	1.566500	-2.471065	0.078987
H	2.123246	-2.140247	-1.563908
H	3.136207	-3.064223	-0.458977
H	4.308806	-1.860301	1.501718
H	2.772004	-1.223543	2.082664
H	4.100522	-0.123162	1.701881
H	-1.823344	2.517405	0.782009
H	-1.063472	1.294545	1.800402

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	C15	1.721132
Cl2	C16	1.710030
Cl3	C16	1.709963
S4	C13	1.809019
S4	C14	1.811442
O5	C13	1.207674
N6	C13	1.348501
N6	C7	1.461348
N6	C8	1.472107
C7	C10	1.524533
C7	C9	1.524516
C7	H17	1.090075
C8	C11	1.525138
C8	C12	1.524904
C8	H18	1.091481
C9	H21	1.090096
C9	H19	1.091059
C9	H20	1.089473
C10	H23	1.091014
C10	H24	1.089578
C10	H22	1.090157
C11	H27	1.090945
C11	H25	1.087038
C11	H26	1.090337
C12	H30	1.090426
C12	H28	1.090851
C12	H29	1.087081
C14	C15	1.490973
C14	H32	1.086354
C14	H31	1.092215
C15	C16	1.333222

Total SCF energy

	Value	Units
Total Energy	-2299.56459333	Eh
Nuclear Repulsion	1727.53751420	Eh
Electronic Energy	-4027.10210753	Eh
One Electron Energy	-6602.40725614	Eh
Two Electron Energy	2575.30514861	Eh
Potential Energy	-4594.15597056	Eh
Kinetic Energy	2294.59137723	Eh
Virial Ratio	2.00216736
Dispersion correction	-0.017164685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.51833	-52.20599	1.31234
y	3.59872	-3.07901	0.51971
z	-7.24793	6.84666	-0.40127
μ [Debye]			3.72992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56459333	Eh
Final Single Point Energy	-2299.58175802
Nuclear Repulsion	1727.5375142	Eh
Dispersion correction	-0.017164685	Eh

Report data

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