tri-allate_CONF4_water

Title:	tri-allate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365673
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_CONF4_water
Cl	-1.453163	1.097222	1.324812
Cl	-4.297428	1.196519	0.050928
Cl	-3.869205	-1.349312	-1.214999
S	0.341058	-0.826992	-0.865454
O	1.379173	-0.812256	1.560797
N	2.750640	-0.007137	-0.056368
C	2.984238	0.353312	-1.460914
C	3.854077	0.260442	0.886649
C	4.145227	-0.430347	-2.057918
C	3.149143	1.857834	-1.626389
C	4.435857	-1.008652	1.495045
C	3.511669	1.315922	1.930207
C	1.604332	-0.524881	0.398986
C	-1.062345	-1.322319	0.169372
C	-2.024079	-0.200673	0.349618
C	-3.238889	-0.123594	-0.193784
H	2.100176	0.073301	-2.032579
H	4.641541	0.691269	0.269808
H	3.988698	-1.505051	-1.963970
H	4.226802	-0.197795	-3.119713
H	5.101574	-0.180148	-1.596865
H	3.246821	2.100163	-2.684781
H	4.039279	2.236066	-1.121628
H	2.280933	2.392544	-1.240106
H	5.349233	-0.758795	2.036251
H	3.758608	-1.491414	2.197607
H	4.700492	-1.729926	0.720900
H	4.420086	1.591659	2.467260
H	2.787719	0.968914	2.665433
H	3.120381	2.219862	1.462030
H	-0.690666	-1.666340	1.133784
H	-1.529589	-2.173230	-0.318500

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	1.720895
Cl2	C16	1.709704
Cl3	C16	1.715390
S4	C14	1.812665
S4	C13	1.812716
O5	C13	1.217820
N6	C7	1.468755
N6	C13	1.337695
N6	C8	1.475958
C7	H17	1.089391
C7	C10	1.522551
C7	C9	1.522639
C8	H18	1.089130
C8	C12	1.523251
C8	C11	1.522896
C9	H21	1.090765
C9	H20	1.090020
C9	H19	1.090099
C10	H22	1.090164
C10	H23	1.090956
C10	H24	1.090375
C11	H27	1.090673
C11	H25	1.090682
C11	H26	1.088723
C12	H30	1.090598
C12	H28	1.090724
C12	H29	1.088612
C14	C15	1.488459
C14	H32	1.086456
C14	H31	1.089305
C15	C16	1.333038

Solvation input


CPCM Dielectric	-0.01910666Eh
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	-2299.56913864	Eh
Nuclear Repulsion	1685.68436293	Eh
Electronic Energy	-3985.25350157	Eh
One Electron Energy	-6518.74049923	Eh
Two Electron Energy	2533.48699766	Eh
Potential Energy	-4594.11935196	Eh
Kinetic Energy	2294.55021333	Eh
Virial Ratio	2.00218732
Dispersion correction	-0.016496308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.61963	-59.92423	1.69540
y	1.20711	-1.05309	0.15402
z	-1.21224	-0.02630	-1.23854
μ [Debye]			5.35113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56913864	Eh
Final Single Point Energy	-2299.58563494
CPCM Dielectric	-0.01910666	Eh
Nuclear Repulsion	1685.68436293	Eh
Dispersion correction	-0.016496308	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License