tri-allate_CONF10_water

Title:	tri-allate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365684
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_CONF10_water
Cl	-2.458800	0.642082	-1.583931
Cl	-3.481934	-1.832730	-0.010611
Cl	-2.324185	-0.838772	2.422530
S	0.233097	1.917612	-0.169864
O	0.630586	-0.369265	1.046559
N	2.336804	0.273397	-0.307582
C	2.922492	1.261228	-1.223169
C	3.115044	-0.957006	-0.064376
C	3.042857	0.711969	-2.637687
C	4.243841	1.801956	-0.694401
C	2.419460	-2.211897	-0.576874
C	3.593962	-1.088876	1.375473
C	1.138535	0.420209	0.270170
C	-1.325748	1.588049	0.690694
C	-2.110160	0.470657	0.093967
C	-2.570810	-0.596604	0.745561
H	2.243767	2.112514	-1.275201
H	4.010995	-0.838815	-0.673052
H	3.416562	1.492163	-3.301199
H	3.736872	-0.127576	-2.700030
H	2.074422	0.387246	-3.018107
H	4.604177	2.586284	-1.360455
H	5.020175	1.037257	-0.645841
H	4.125342	2.236742	0.297845
H	3.120410	-3.046714	-0.539256
H	1.547978	-2.489241	0.011768
H	2.109442	-2.091885	-1.615480
H	2.788683	-1.305568	2.074209
H	4.101299	-0.181872	1.705278
H	4.312403	-1.907435	1.437377
H	-1.887618	2.519495	0.584693
H	-1.148371	1.439378	1.752249

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	1.722289
Cl2	C16	1.711710
Cl3	C16	1.712219
S4	C13	1.804346
S4	C14	1.810848
O5	C13	1.218221
N6	C13	1.338357
N6	C7	1.468721
N6	C8	1.476041
C7	C10	1.522480
C7	C9	1.522181
C7	H17	1.089983
C8	C11	1.523563
C8	C12	1.523127
C8	H18	1.089580
C9	H20	1.091045
C9	H19	1.090232
C9	H21	1.089968
C10	H23	1.090787
C10	H24	1.089786
C10	H22	1.090248
C11	H25	1.090718
C11	H26	1.087612
C11	H27	1.090512
C12	H29	1.090330
C12	H28	1.087962
C12	H30	1.090884
C14	C15	1.489950
C14	H32	1.086492
C14	H31	1.092944
C15	C16	1.332599

Solvation input


CPCM Dielectric	-0.01987828Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.56878419	Eh
Nuclear Repulsion	1726.98374497	Eh
Electronic Energy	-4026.55252916	Eh
One Electron Energy	-6601.96466031	Eh
Two Electron Energy	2575.41213116	Eh
Potential Energy	-4594.12485708	Eh
Kinetic Energy	2294.55607289	Eh
Virial Ratio	2.00218461
Dispersion correction	-0.017237186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.43308	-51.60005	1.83303
y	4.15403	-3.14366	1.01037
z	-8.07983	7.29858	-0.78125
μ [Debye]			5.67862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56878419	Eh
Final Single Point Energy	-2299.58602138
CPCM Dielectric	-0.01987828	Eh
Nuclear Repulsion	1726.98374497	Eh
Dispersion correction	-0.017237186	Eh

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