Phosalone_CONF403_gas

Title:	Phosalone_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381456
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_CONF403_gas
Cl	5.052061	-2.092113	0.443051
S	-1.618860	0.895271	-1.105483
S	-1.866419	0.275714	2.267582
P	-2.560738	-0.060656	0.499518
O	2.714206	1.827338	-1.910649
O	-2.561467	-1.586965	0.014239
O	-4.082753	0.336040	0.254526
O	1.089458	3.316431	-2.411776
N	0.888468	1.805618	-0.666551
C	1.699684	0.782652	-0.205347
C	-0.459681	2.070148	-0.297196
C	2.837461	0.829937	-0.997235
C	1.500990	2.425085	-1.738835
C	1.576941	-0.148378	0.803287
C	3.896162	-0.027532	-0.837000
C	2.635733	-1.034946	0.984792
C	3.764363	-0.971254	0.180378
C	-1.365111	-2.373047	0.077456
C	-5.074770	0.203879	1.285514
C	-1.666815	-3.747465	-0.465718
C	-5.415437	-1.235765	1.594630
H	-0.588746	2.002422	0.783841
H	-0.721420	3.071074	-0.629528
H	0.701727	-0.195038	1.438043
H	4.777418	0.023268	-1.460198
H	2.578924	-1.779625	1.765976
H	-0.578200	-1.889569	-0.509443
H	-1.023605	-2.427361	1.114675
H	-4.731697	0.723643	2.182882
H	-5.941897	0.735312	0.897461
H	-2.450421	-4.240307	0.108376
H	-1.977247	-3.704280	-1.508754
H	-0.769957	-4.363723	-0.407690
H	-4.583703	-1.756553	2.067743
H	-6.256718	-1.263109	2.287519
H	-5.699829	-1.780705	0.695528

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	1.727278
S2	P4	2.092118
S2	C11	1.837759
S3	P4	1.929060
P4	O7	1.591829
P4	O6	1.601598
O5	C12	1.358060
O5	C13	1.363347
O6	C18	1.432895
O7	C19	1.436837
O8	C13	1.190255
N9	C11	1.422640
N9	C10	1.384644
N9	C13	1.381563
C10	C12	1.387032
C10	C14	1.378124
C11	H23	1.086648
C11	H22	1.090819
C12	C15	1.371778
C14	H24	1.082170
C14	C16	1.392834
C15	H25	1.080541
C15	C17	1.393930
C16	H26	1.080751
C16	C17	1.387424
C18	H28	1.093343
C18	C20	1.508340
C18	H27	1.094272
C19	H29	1.092302
C19	C21	1.511351
C19	H30	1.088538
C20	H33	1.089723
C20	H32	1.089108
C20	H31	1.089273
C21	H35	1.090228
C21	H34	1.089421
C21	H36	1.089139

Total SCF energy

	Value	Units
Total Energy	-2420.14195414	Eh
Nuclear Repulsion	2391.73216628	Eh
Electronic Energy	-4811.87412042	Eh
One Electron Energy	-8088.47418115	Eh
Two Electron Energy	3276.60006073	Eh
Potential Energy	-4834.17404328	Eh
Kinetic Energy	2414.03208914	Eh
Virial Ratio	2.00253098
Dispersion correction	-0.019459664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.19639	28.18463	-1.01176
y	-12.69249	11.53207	-1.16042
z	6.89251	-6.06154	0.83097
μ [Debye]			4.44688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14195414	Eh
Final Single Point Energy	-2420.16141381
Nuclear Repulsion	2391.73216628	Eh
Dispersion correction	-0.019459664	Eh

Report data

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