Phosalone_CONF166_gas

Title:	Phosalone_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381476
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF166_gas
Cl	4.809772	0.286379	2.258531
S	-1.999888	0.691569	-1.108093
S	-1.182843	-2.597988	-1.369215
P	-1.794333	-1.199217	-0.206064
O	1.697069	3.114835	-0.684553
O	-3.264762	-1.314571	0.417372
O	-0.880344	-1.045067	1.082817
O	0.005665	3.595094	-2.106658
N	0.589195	1.420872	-1.572099
C	1.520730	0.878507	-0.700218
C	-0.516485	0.763075	-2.182218
C	2.202889	1.963925	-0.170376
C	0.676023	2.797559	-1.530337
C	1.851658	-0.409596	-0.339853
C	3.223509	1.835284	0.737469
C	2.879355	-0.568705	0.585623
C	3.544434	0.531190	1.108639
C	-4.377292	-1.729026	-0.394914
C	-0.993849	-0.005756	2.066109
C	-4.702715	-3.181763	-0.146103
C	-1.665879	-0.521279	3.316709
H	-0.818546	1.323460	-3.064063
H	-0.250439	-0.250117	-2.484918
H	1.336040	-1.273559	-0.736624
H	3.745290	2.690763	1.141507
H	3.161045	-1.563442	0.899400
H	-5.207555	-1.080447	-0.115997
H	-4.164132	-1.554414	-1.453076
H	0.029252	0.312300	2.270821
H	-1.527006	0.855862	1.656275
H	-5.591175	-3.459448	-0.714108
H	-3.883802	-3.826193	-0.462021
H	-4.906305	-3.366419	0.908131
H	-2.698188	-0.810269	3.126683
H	-1.134727	-1.380291	3.724470
H	-1.668051	0.261910	4.075292

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	C17	1.727213
S2	P4	2.104990
S2	C11	1.832851
S3	P4	1.919219
P4	O7	1.587562
P4	O6	1.601293
O5	C12	1.358244
O5	C13	1.363286
O6	C18	1.438508
O7	C19	1.435240
O8	C13	1.190625
N9	C11	1.423893
N9	C13	1.380054
N9	C10	1.386396
C10	C12	1.387157
C10	C14	1.377892
C11	H22	1.087623
C11	H23	1.090397
C12	C15	1.372004
C14	C16	1.392114
C14	H24	1.081537
C15	H25	1.080438
C15	C17	1.393349
C16	H26	1.080420
C16	C17	1.387676
C18	C20	1.509388
C18	H28	1.093450
C18	H27	1.089856
C19	C21	1.510427
C19	H30	1.092980
C19	H29	1.090781
C20	H33	1.089475
C20	H32	1.088904
C20	H31	1.090459
C21	H36	1.090338
C21	H34	1.088709
C21	H35	1.089171

Total SCF energy

	Value	Units
Total Energy	-2420.14158407	Eh
Nuclear Repulsion	2441.49857657	Eh
Electronic Energy	-4861.64016064	Eh
One Electron Energy	-8188.10995568	Eh
Two Electron Energy	3326.46979504	Eh
Potential Energy	-4834.17015585	Eh
Kinetic Energy	2414.02857179	Eh
Virial Ratio	2.00253229
Dispersion correction	-0.020906773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98029	26.06605	-0.91424
y	-12.02385	11.38397	-0.63988
z	5.79113	-5.13589	0.65524
μ [Debye]			3.28926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14158407	Eh
Final Single Point Energy	-2420.16249084
Nuclear Repulsion	2441.49857657	Eh
Dispersion correction	-0.020906773	Eh

Report data

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