Phosalone_CONF174_gas

Title:	Phosalone_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381471
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_CONF174_gas
Cl	4.825508	0.291004	2.352310
S	-1.920588	0.693452	-0.985872
S	-1.234491	-2.622466	-1.321876
P	-1.859780	-1.238621	-0.149701
O	1.881867	3.033065	-0.835724
O	-3.371069	-1.309122	0.373221
O	-1.037716	-1.175328	1.207548
O	0.210173	3.488836	-2.289116
N	0.664438	1.338638	-1.564148
C	1.565198	0.820099	-0.648109
C	-0.476663	0.690900	-2.114644
C	2.318168	1.903594	-0.219944
C	0.835102	2.705801	-1.645586
C	1.812955	-0.448658	-0.171170
C	3.333765	1.792750	0.695224
C	2.833229	-0.588075	0.766508
C	3.571257	0.509781	1.185098
C	-4.455881	-1.536740	-0.543113
C	-1.209787	-0.181128	2.229084
C	-4.919242	-2.971949	-0.472868
C	-2.015997	-0.724608	3.385297
H	-0.791244	1.232087	-3.003828
H	-0.250567	-0.339564	-2.391461
H	1.247905	-1.311515	-0.496612
H	3.912141	2.645896	1.019169
H	3.053390	-1.566069	1.169423
H	-5.246756	-0.847115	-0.246322
H	-4.157721	-1.273476	-1.562275
H	-0.200916	0.085814	2.544478
H	-1.668850	0.720774	1.815970
H	-4.140174	-3.653343	-0.810794
H	-5.206857	-3.245475	0.541816
H	-5.789434	-3.105935	-1.116225
H	-1.562056	-1.626524	3.793932
H	-2.052985	0.020377	4.180732
H	-3.038352	-0.954277	3.090597

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	1.727250
S2	P4	2.106130
S2	C11	1.832772
S3	P4	1.918335
P4	O7	1.588055
P4	O6	1.600754
O5	C13	1.363340
O5	C12	1.358399
O6	C18	1.438157
O7	C19	1.435820
O8	C13	1.190719
N9	C11	1.422927
N9	C10	1.385416
N9	C13	1.380179
C10	C12	1.387174
C10	C14	1.377896
C11	H22	1.087425
C11	H23	1.090689
C12	C15	1.371589
C14	C16	1.392708
C14	H24	1.081534
C15	H25	1.080425
C15	C17	1.393696
C16	H26	1.080409
C16	C17	1.387512
C18	C20	1.509789
C18	H28	1.094029
C18	H27	1.090482
C19	C21	1.510686
C19	H30	1.093082
C19	H29	1.090207
C20	H32	1.089552
C20	H31	1.088779
C20	H33	1.090456
C21	H35	1.090453
C21	H36	1.088488
C21	H34	1.089265

Total SCF energy

	Value	Units
Total Energy	-2420.14188421	Eh
Nuclear Repulsion	2426.05492327	Eh
Electronic Energy	-4846.19680748	Eh
One Electron Energy	-8157.21334011	Eh
Two Electron Energy	3311.01653263	Eh
Potential Energy	-4834.16965248	Eh
Kinetic Energy	2414.02776827	Eh
Virial Ratio	2.00253274
Dispersion correction	-0.020293476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.94319	27.89274	-1.05045
y	-11.68486	11.09684	-0.58801
z	5.13766	-4.41806	0.71960
μ [Debye]			3.56489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14188421	Eh
Final Single Point Energy	-2420.16217769
Nuclear Repulsion	2426.05492327	Eh
Dispersion correction	-0.020293476	Eh

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