Phosalone_CONF398_water

Title:	Phosalone_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381275
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_CONF398_water
Cl	5.243549	-2.281644	0.115882
S	-1.318302	0.113525	-1.703400
S	-3.209491	1.948868	0.446087
P	-2.332670	0.271100	0.129920
O	2.030622	1.597314	1.148882
O	-1.283024	-0.093215	1.269647
O	-3.236275	-1.042502	0.025684
O	0.307903	3.022852	0.895844
N	0.853060	1.434212	-0.710677
C	1.829885	0.451530	-0.764775
C	-0.233423	1.581249	-1.631244
C	2.555514	0.577101	0.406943
C	0.965944	2.113034	0.471865
C	2.147220	-0.514330	-1.695072
C	3.613078	-0.233130	0.731039
C	3.217407	-1.354102	-1.398343
C	3.924311	-1.209905	-0.212162
C	-0.515277	-1.323441	1.298674
C	-4.484743	-1.046300	-0.707042
C	-1.123637	-2.326141	2.245382
C	-5.652060	-0.974556	0.240760
H	-0.812538	2.466169	-1.374524
H	0.146537	1.707184	-2.644659
H	1.602197	-0.631248	-2.620905
H	4.163105	-0.122251	1.654860
H	3.494971	-2.124824	-2.103424
H	-0.417235	-1.734897	0.292070
H	0.479371	-1.033649	1.633457
H	-4.510525	-0.220463	-1.420475
H	-4.489475	-1.974597	-1.274500
H	-1.217381	-1.919179	3.251743
H	-2.101936	-2.668881	1.912557
H	-0.466832	-3.194896	2.298814
H	-5.659833	-0.035716	0.792544
H	-6.578459	-1.038270	-0.330459
H	-5.639605	-1.800045	0.951256

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	1.731077
S2	P4	2.101151
S2	C11	1.826577
S3	P4	1.919292
P4	O6	1.591685
P4	O7	1.597785
O5	C12	1.366316
O5	C13	1.363033
O6	C18	1.450425
O7	C19	1.447610
O8	C13	1.200227
N9	C10	1.386643
N9	C11	1.431611
N9	C13	1.368191
C10	C12	1.383918
C10	C14	1.378056
C11	H23	1.089605
C11	H22	1.088284
C12	C15	1.371114
C14	C16	1.392324
C14	H24	1.080688
C15	H25	1.080865
C15	C17	1.393048
C16	C17	1.388356
C16	H26	1.080830
C18	H27	1.091861
C18	C20	1.507238
C18	H28	1.088753
C19	H30	1.088010
C19	C21	1.505359
C19	H29	1.091631
C20	H33	1.090405
C20	H31	1.089573
C20	H32	1.088720
C21	H35	1.090214
C21	H34	1.089012
C21	H36	1.089216

Solvation input


CPCM Dielectric	-0.04094133Eh
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	-2420.15402475	Eh
Nuclear Repulsion	2456.21523669	Eh
Electronic Energy	-4876.36926145	Eh
One Electron Energy	-8218.06284587	Eh
Two Electron Energy	3341.69358442	Eh
Potential Energy	-4834.10485589	Eh
Kinetic Energy	2413.95083114	Eh
Virial Ratio	2.00256973
Dispersion correction	-0.021627012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.44444	25.88329	0.43885
y	-10.74452	7.92576	-2.81876
z	0.76071	-3.09905	-2.33835
μ [Debye]			9.37572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15402475	Eh
Final Single Point Energy	-2420.17565177
CPCM Dielectric	-0.04094133	Eh
Nuclear Repulsion	2456.21523669	Eh
Dispersion correction	-0.021627012	Eh

Report data

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