Phosalone_CONF337_octanol

Title:	Phosalone_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381377
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_CONF337_octanol
Cl	4.729644	-2.383482	-0.546810
S	-2.015903	1.851183	0.230789
S	-1.491971	-0.168683	2.950187
P	-2.052074	-0.044205	1.114184
O	1.708697	1.406728	-2.262701
O	-1.184487	-0.871373	0.053201
O	-3.575550	-0.469978	0.924687
O	0.129399	3.016480	-2.227850
N	0.665362	1.770123	-0.355689
C	1.559612	0.735036	-0.130113
C	-0.281334	2.337930	0.550775
C	2.205660	0.535923	-1.339468
C	0.754060	2.164162	-1.661726
C	1.881476	-0.023943	0.974146
C	3.186928	-0.405503	-1.525174
C	2.871664	-0.989727	0.819412
C	3.504266	-1.168442	-0.403812
C	-0.759630	-2.226366	0.315180
C	-4.228656	-0.586713	-0.362554
C	-0.073931	-2.741768	-0.922620
C	-5.383294	0.379386	-0.438541
H	-0.011131	2.085334	1.575285
H	-0.273076	3.424022	0.466920
H	1.386304	0.104434	1.927374
H	3.676554	-0.543561	-2.479908
H	3.146420	-1.604984	1.665362
H	-0.083234	-2.230469	1.171491
H	-1.627256	-2.841675	0.564393
H	-3.522432	-0.419391	-1.179454
H	-4.575444	-1.618316	-0.437417
H	-0.753239	-2.771869	-1.775307
H	0.791060	-2.133042	-1.188729
H	0.278508	-3.757129	-0.739992
H	-6.099229	0.212575	0.367270
H	-5.051048	1.418156	-0.399073
H	-5.906038	0.234057	-1.385135

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	1.731566
S2	C11	1.829766
S2	P4	2.091457
S3	P4	1.923569
P4	O6	1.600812
P4	O7	1.593164
O5	C12	1.362950
O5	C13	1.358753
O6	C18	1.444002
O7	C19	1.448159
O8	C13	1.198809
N9	C10	1.386352
N9	C13	1.367065
N9	C11	1.428396
C10	C14	1.378054
C10	C12	1.385483
C11	H23	1.089356
C11	H22	1.089236
C12	C15	1.372464
C14	H24	1.081813
C14	C16	1.391817
C15	H25	1.081809
C15	C17	1.392922
C16	H26	1.081510
C16	C17	1.388669
C18	C20	1.505978
C18	H27	1.091236
C18	H28	1.092468
C19	H29	1.092737
C19	H30	1.090904
C19	C21	1.507418
C20	H32	1.090674
C20	H33	1.090195
C20	H31	1.090615
C21	H34	1.090743
C21	H35	1.091324
C21	H36	1.091065

Solvation input


CPCM Dielectric	-0.02898025Eh
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	-2420.16387185	Eh
Nuclear Repulsion	2472.52438763	Eh
Electronic Energy	-4892.68825947	Eh
One Electron Energy	-8249.99275555	Eh
Two Electron Energy	3357.30449608	Eh
Potential Energy	-4834.10961381	Eh
Kinetic Energy	2413.94574197	Eh
Virial Ratio	2.00257592
Dispersion correction	-0.022682756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.87162	21.68101	-0.19061
y	-6.80040	5.47882	-1.32158
z	-2.28601	2.15560	-0.13041
μ [Debye]			3.41010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16387185	Eh
Final Single Point Energy	-2420.1865546
CPCM Dielectric	-0.02898025	Eh
Nuclear Repulsion	2472.52438763	Eh
Dispersion correction	-0.022682756	Eh

Report data

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