Phosalone_CONF24_water

Title:	Phosalone_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381297
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_CONF24_water
Cl	5.509413	-1.393705	-0.156256
S	-0.879578	1.305631	1.662365
S	-2.778187	-1.330844	2.279241
P	-1.988748	-0.275881	0.880452
O	1.075232	0.093171	-2.299353
O	-0.898287	-0.983375	-0.045809
O	-2.986721	0.342019	-0.206200
O	-0.910281	1.135585	-2.504117
N	0.505311	1.508592	-0.701711
C	1.723868	0.956004	-0.337358
C	-0.363574	2.239658	0.167039
C	2.061291	0.079711	-1.353025
C	0.096965	0.942434	-1.878929
C	2.550098	1.135123	0.750331
C	3.212635	-0.665729	-1.355316
C	3.726785	0.391798	0.782167
C	4.038668	-0.485355	-0.247812
C	-1.070406	-2.326664	-0.555972
C	-4.333674	0.747976	0.114081
C	-2.123750	-2.422963	-1.631590
C	-4.387544	1.976664	0.988594
H	0.148446	3.116824	0.561824
H	-1.231485	2.584346	-0.388707
H	2.313244	1.819588	1.552547
H	3.456384	-1.348039	-2.157988
H	4.400816	0.502882	1.619885
H	-0.090072	-2.593773	-0.944900
H	-1.295131	-2.994395	0.277847
H	-4.798282	0.937281	-0.851427
H	-4.856378	-0.088731	0.580480
H	-1.947992	-1.706646	-2.433919
H	-2.084916	-3.423153	-2.063489
H	-3.130345	-2.275138	-1.240959
H	-4.007970	1.785349	1.992277
H	-3.828655	2.806417	0.555519
H	-5.427620	2.288862	1.086153

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	1.731061
S2	C11	1.837027
S2	P4	2.083945
S3	P4	1.921659
P4	O6	1.596124
P4	O7	1.599551
O5	C12	1.366759
O5	C13	1.361988
O6	C18	1.447175
O7	C19	1.442797
O8	C13	1.201129
N9	C10	1.386718
N9	C11	1.429736
N9	C13	1.368621
C10	C14	1.377609
C10	C12	1.383229
C11	H22	1.089697
C11	H23	1.086707
C12	C15	1.371597
C14	H24	1.080806
C14	C16	1.392170
C15	H25	1.081315
C15	C17	1.393352
C16	H26	1.080939
C16	C17	1.388353
C18	H28	1.091614
C18	C20	1.508563
C18	H27	1.087965
C19	H29	1.088073
C19	C21	1.509089
C19	H30	1.091250
C20	H32	1.090149
C20	H33	1.089807
C20	H31	1.089832
C21	H35	1.090138
C21	H34	1.089980
C21	H36	1.090295

Solvation input


CPCM Dielectric	-0.03477327Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15482823	Eh
Nuclear Repulsion	2491.14279548	Eh
Electronic Energy	-4911.29762371	Eh
One Electron Energy	-8288.58282463	Eh
Two Electron Energy	3377.28520092	Eh
Potential Energy	-4834.11668413	Eh
Kinetic Energy	2413.96185591	Eh
Virial Ratio	2.00256548
Dispersion correction	-0.022520895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66011	26.92571	0.26560
y	3.32919	-1.99291	1.33628
z	-2.53481	2.56468	0.02987
μ [Debye]			3.46382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15482823	Eh
Final Single Point Energy	-2420.17734912
CPCM Dielectric	-0.03477327	Eh
Nuclear Repulsion	2491.14279548	Eh
Dispersion correction	-0.022520895	Eh

Report data

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