tri-allate_CONF5_gas

Title:	tri-allate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365705
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_CONF5_gas
Cl	-1.431094	-1.721482	0.343027
Cl	-4.309290	-1.049705	-0.668115
Cl	-3.891488	1.743571	-0.118799
S	0.325388	1.143538	-0.259931
O	1.398816	-0.211623	1.735598
N	2.778473	0.088956	-0.036227
C	3.012132	0.612962	-1.381426
C	3.887426	-0.632176	0.610784
C	3.262882	-0.506060	-2.385543
C	4.112661	1.667802	-1.393495
C	3.574314	-2.103424	0.861351
C	4.409352	0.077845	1.855224
C	1.613188	0.220230	0.628358
C	-1.056517	0.901600	0.886299
C	-2.019870	-0.109155	0.367775
C	-3.248189	0.151360	-0.081146
H	2.099576	1.113509	-1.703945
H	4.695230	-0.607805	-0.122653
H	4.189336	-1.046833	-2.186297
H	2.441185	-1.221358	-2.379572
H	3.341363	-0.092215	-3.391062
H	4.202052	2.100408	-2.390055
H	5.088281	1.255031	-1.132419
H	3.886613	2.474433	-0.696678
H	2.827879	-2.236583	1.640072
H	3.214275	-2.587114	-0.047013
H	4.483305	-2.619411	1.173448
H	4.643264	1.120929	1.640741
H	5.327666	-0.405788	2.190783
H	3.694865	0.045927	2.673834
H	-1.534357	1.867120	1.030724
H	-0.639134	0.575299	1.840434

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	1.716644
Cl2	C16	1.706759
Cl3	C16	1.717669
S4	C13	1.816586
S4	C14	1.811640
O5	C13	1.207656
N6	C13	1.347885
N6	C7	1.462443
N6	C8	1.472559
C7	H17	1.089644
C7	C10	1.524466
C7	C9	1.524250
C8	C11	1.524924
C8	H18	1.091362
C8	C12	1.524850
C9	H21	1.090181
C9	H19	1.091078
C9	H20	1.089437
C10	H24	1.089635
C10	H22	1.090078
C10	H23	1.091043
C11	H26	1.090279
C11	H27	1.090831
C11	H25	1.086878
C12	H28	1.090294
C12	H30	1.087029
C12	H29	1.090780
C14	H32	1.091354
C14	H31	1.086931
C14	C15	1.489477
C15	C16	1.333479

Total SCF energy

	Value	Units
Total Energy	-2299.56579245	Eh
Nuclear Repulsion	1684.49766522	Eh
Electronic Energy	-3984.06345767	Eh
One Electron Energy	-6515.94242516	Eh
Two Electron Energy	2531.87896750	Eh
Potential Energy	-4594.15116460	Eh
Kinetic Energy	2294.58537215	Eh
Virial Ratio	2.00217051
Dispersion correction	-0.016422000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.94164	-60.70321	1.23843
y	1.05226	-0.71453	0.33773
z	-1.14952	0.54030	-0.60922
μ [Debye]			3.61161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56579245	Eh
Final Single Point Energy	-2299.58221445
Nuclear Repulsion	1684.49766522	Eh
Dispersion correction	-0.016422000	Eh

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