tri-allate_CONF30_water

Title:	tri-allate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365674
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_CONF30_water
Cl	-2.755416	1.930759	0.648688
Cl	-4.629413	-0.015613	-0.921470
Cl	-2.702473	-2.137789	-0.644446
S	0.266060	0.321460	-0.281794
O	1.627574	-0.415400	1.833878
N	2.911221	0.106331	0.033649
C	3.011949	0.522543	-1.370901
C	4.177562	-0.172691	0.738574
C	3.615129	-0.575466	-2.236459
C	3.749987	1.846126	-1.513589
C	4.325720	-1.632776	1.146765
C	4.446478	0.793255	1.885072
C	1.748660	-0.049384	0.676095
C	-0.993215	-0.114794	0.961547
C	-2.314230	0.285465	0.402291
C	-3.120999	-0.513606	-0.295969
H	2.001553	0.689976	-1.744354
H	4.950913	0.014892	-0.005382
H	4.650187	-0.794457	-1.971110
H	3.038038	-1.497275	-2.163071
H	3.607572	-0.260033	-3.279923
H	3.269130	2.632845	-0.932418
H	3.741622	2.153056	-2.559548
H	4.793547	1.778068	-1.203662
H	4.126609	-2.297908	0.305768
H	5.352609	-1.809785	1.469045
H	3.670770	-1.913661	1.968862
H	3.783203	0.641054	2.734253
H	4.352619	1.828903	1.556700
H	5.469097	0.652293	2.237030
H	-0.806212	0.421907	1.889424
H	-0.960424	-1.181814	1.169365

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	1.721148
Cl2	C16	1.707209
Cl3	C16	1.713059
S4	C13	1.803657
S4	C14	1.822632
O5	C13	1.220283
N6	C7	1.468380
N6	C13	1.337360
N6	C8	1.475938
C7	H17	1.090138
C7	C10	1.522147
C7	C9	1.522708
C8	H18	1.089371
C8	C11	1.523292
C8	C12	1.523097
C9	H21	1.090125
C9	H19	1.090739
C9	H20	1.090024
C10	H24	1.090736
C10	H23	1.090095
C10	H22	1.089913
C11	H26	1.090733
C11	H27	1.087979
C11	H25	1.090560
C12	H29	1.090507
C12	H30	1.090639
C12	H28	1.088213
C14	H32	1.087564
C14	C15	1.489314
C14	H31	1.088106
C15	C16	1.333026

Solvation input


CPCM Dielectric	-0.01902087Eh
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	-2299.56862638	Eh
Nuclear Repulsion	1660.73872310	Eh
Electronic Energy	-3960.30734948	Eh
One Electron Energy	-6468.52104179	Eh
Two Electron Energy	2508.21369230	Eh
Potential Energy	-4594.11295210	Eh
Kinetic Energy	2294.54432571	Eh
Virial Ratio	2.00218967
Dispersion correction	-0.015891781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.31153	-63.55951	1.75202
y	1.16887	-1.04629	0.12258
z	1.04222	-2.14995	-1.10774
μ [Debye]			5.27793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56862638	Eh
Final Single Point Energy	-2299.58451817
CPCM Dielectric	-0.01902087	Eh
Nuclear Repulsion	1660.7387231	Eh
Dispersion correction	-0.015891781	Eh

Report data

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