tri-allate_CONF25_water

Title:	tri-allate_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365678
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_CONF25_water
Cl	-2.744799	-1.486152	0.981811
Cl	-3.430627	1.435668	1.823686
Cl	-2.422408	2.417214	-0.690298
S	-0.085595	0.246523	-1.659010
O	0.362280	-1.537833	0.205106
N	2.210873	-0.398627	-0.460556
C	2.824978	0.605845	-1.339492
C	3.057652	-0.957232	0.611941
C	4.055619	0.057734	-2.049028
C	3.115748	1.898351	-0.591071
C	3.300861	-2.452304	0.461824
C	2.585059	-0.573873	2.008901
C	0.906893	-0.701177	-0.493776
C	-1.708740	-0.502916	-1.360201
C	-2.346381	-0.165183	-0.046618
C	-2.687889	1.067167	0.328634
H	2.108977	0.834604	-2.129494
H	4.023099	-0.471087	0.478132
H	3.826210	-0.856242	-2.596484
H	4.407904	0.796591	-2.768950
H	4.881889	-0.145890	-1.367276
H	3.856855	1.756871	0.197114
H	2.209848	2.305419	-0.140834
H	3.510422	2.644659	-1.281257
H	2.408111	-3.044710	0.654715
H	3.664794	-2.693590	-0.537320
H	4.064866	-2.765101	1.174769
H	1.682374	-1.099158	2.314334
H	2.400968	0.498638	2.081915
H	3.367879	-0.821417	2.726736
H	-1.641633	-1.580179	-1.487458
H	-2.328517	-0.127396	-2.177458

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	1.720861
Cl2	C16	1.709571
Cl3	C16	1.712113
S4	C13	1.800261
S4	C14	1.812607
O5	C13	1.218619
N6	C13	1.339031
N6	C7	1.469223
N6	C8	1.476253
C7	C10	1.521596
C7	C9	1.522611
C7	H17	1.090455
C8	H18	1.089188
C8	C12	1.523747
C8	C11	1.522145
C9	H20	1.090093
C9	H21	1.090399
C9	H19	1.089811
C10	H24	1.090459
C10	H22	1.091097
C10	H23	1.090446
C11	H25	1.088648
C11	H26	1.090392
C11	H27	1.090796
C12	H30	1.090583
C12	H28	1.088142
C12	H29	1.090642
C14	H32	1.092267
C14	C15	1.498716
C14	H31	1.086827
C15	C16	1.332715

Solvation input


CPCM Dielectric	-0.02047132Eh
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	-2299.56612629	Eh
Nuclear Repulsion	1722.42675659	Eh
Electronic Energy	-4021.99288288	Eh
One Electron Energy	-6592.65250346	Eh
Two Electron Energy	2570.65962057	Eh
Potential Energy	-4594.12078681	Eh
Kinetic Energy	2294.55466052	Eh
Virial Ratio	2.00218407
Dispersion correction	-0.016977245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.92441	-52.07046	1.85395
y	-8.98301	9.69222	0.70921
z	-6.77547	5.64408	-1.13139
μ [Debye]			5.80740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56612629	Eh
Final Single Point Energy	-2299.58310354
CPCM Dielectric	-0.02047132	Eh
Nuclear Repulsion	1722.42675659	Eh
Dispersion correction	-0.016977245	Eh

Report data

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