Phosalone_CONF423_octanol

Title:	Phosalone_CONF423_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381374
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_CONF423_octanol
Cl	4.696448	-0.417288	-1.934363
S	-2.338576	0.448305	1.751826
S	-3.849461	-0.721737	-0.936398
P	-2.137204	-0.488495	-0.093642
O	1.316997	2.596976	0.493786
O	-1.258077	-1.810570	0.115767
O	-1.083925	0.476668	-0.806024
O	-0.386002	3.180626	1.850000
N	0.366587	1.000159	1.680821
C	1.352658	0.397385	0.914232
C	-0.643351	0.357964	2.459961
C	1.933624	1.422631	0.186047
C	0.339527	2.338920	1.402314
C	1.800794	-0.899070	0.783887
C	2.962277	1.231201	-0.701365
C	2.842945	-1.128929	-0.110198
C	3.402739	-0.083446	-0.832206
C	-1.833184	-3.111941	0.339335
C	-0.550740	0.164922	-2.113606
C	-2.443540	-3.257400	1.711413
C	-0.383538	1.449165	-2.881771
H	-0.364144	-0.678929	2.625264
H	-0.737881	0.837019	3.434343
H	1.373432	-1.718198	1.344532
H	3.396931	2.047712	-1.261509
H	3.216539	-2.135423	-0.238178
H	-2.568130	-3.318982	-0.440851
H	-1.002476	-3.804116	0.209287
H	0.404613	-0.344105	-1.975027
H	-1.221449	-0.514303	-2.646197
H	-1.728539	-3.020480	2.499908
H	-3.326170	-2.630798	1.838923
H	-2.756083	-4.293487	1.847274
H	0.061769	1.230174	-3.852733
H	-1.342559	1.937877	-3.054923
H	0.274896	2.147539	-2.363985

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	1.732017
S2	C11	1.839403
S2	P4	2.079398
S3	P4	1.922619
P4	O7	1.596379
P4	O6	1.601436
O5	C12	1.361623
O5	C13	1.359214
O6	C18	1.440242
O7	C19	1.446113
O8	C13	1.198033
N9	C10	1.386842
N9	C13	1.367691
N9	C11	1.428093
C10	C12	1.385245
C10	C14	1.377901
C11	H23	1.089885
C11	H22	1.086475
C12	C15	1.371959
C14	C16	1.392229
C14	H24	1.080709
C15	H25	1.081377
C15	C17	1.392632
C16	C17	1.388416
C16	H26	1.081194
C18	C20	1.508738
C18	H27	1.091651
C18	H28	1.089080
C19	C21	1.505760
C19	H30	1.093092
C19	H29	1.091335
C20	H31	1.090450
C20	H32	1.089920
C20	H33	1.090696
C21	H36	1.090580
C21	H34	1.090423
C21	H35	1.090203

Solvation input


CPCM Dielectric	-0.03302945Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16314735	Eh
Nuclear Repulsion	2519.31390057	Eh
Electronic Energy	-4939.47704791	Eh
One Electron Energy	-8343.62760196	Eh
Two Electron Energy	3404.15055405	Eh
Potential Energy	-4834.12958766	Eh
Kinetic Energy	2413.96644031	Eh
Virial Ratio	2.00256702
Dispersion correction	-0.024100861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63313	11.50730	1.87418
y	-12.90040	9.98791	-2.91249
z	0.24998	0.35759	0.60757
μ [Debye]			8.93769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16314735	Eh
Final Single Point Energy	-2420.18724821
CPCM Dielectric	-0.03302945	Eh
Nuclear Repulsion	2519.31390057	Eh
Dispersion correction	-0.024100861	Eh

Report data

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