Phosalone_CONF181_octanol

Title:	Phosalone_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381407
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_CONF181_octanol
Cl	4.791132	0.136747	2.199664
S	-2.066558	0.417245	-1.779532
S	-0.850210	-2.598397	-0.679620
P	-1.759410	-0.958265	-0.239597
O	1.199056	2.892969	-0.231275
O	-3.253909	-1.089067	0.312118
O	-1.072322	-0.043304	0.871522
O	-0.484986	3.365257	-1.652547
N	0.514696	1.281057	-1.570535
C	1.531900	0.749675	-0.791405
C	-0.373080	0.584304	-2.449432
C	1.938338	1.781547	0.039047
C	0.312363	2.585615	-1.214028
C	2.143259	-0.483717	-0.733265
C	2.934137	1.651480	0.973836
C	3.158012	-0.649647	0.204923
C	3.532552	0.395467	1.038215
C	-4.227155	-1.987498	-0.259409
C	-0.322530	-0.594629	1.976342
C	-5.154369	-2.448669	0.834764
C	-1.208721	-1.257758	3.001808
H	-0.489488	1.128989	-3.385732
H	0.037420	-0.396413	-2.681034
H	1.852864	-1.302562	-1.375220
H	3.230114	2.469871	1.615749
H	3.654763	-1.606969	0.280624
H	-4.772476	-1.451042	-1.038184
H	-3.722339	-2.837759	-0.723072
H	0.426749	-1.290032	1.594154
H	0.198530	0.260046	2.404792
H	-5.673681	-1.612867	1.304255
H	-5.907556	-3.111620	0.407943
H	-4.616704	-3.004123	1.603670
H	-1.678516	-2.163670	2.616937
H	-0.598525	-1.545203	3.859065
H	-1.987668	-0.583464	3.358076

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	1.732029
S2	C11	1.828809
S2	P4	2.087527
S3	P4	1.926213
P4	O6	1.598445
P4	O7	1.594939
O5	C12	1.361936
O5	C13	1.358858
O6	C18	1.442577
O7	C19	1.444567
O8	C13	1.198293
N9	C11	1.430409
N9	C13	1.367446
N9	C10	1.387124
C10	C12	1.385497
C10	C14	1.377823
C11	H23	1.088097
C11	H22	1.089445
C12	C15	1.371993
C14	C16	1.391924
C14	H24	1.080251
C15	H25	1.081397
C15	C17	1.392772
C16	H26	1.081183
C16	C17	1.388135
C18	H27	1.091627
C18	C20	1.506525
C18	H28	1.092138
C19	H30	1.088826
C19	H29	1.091362
C19	C21	1.508859
C20	H31	1.090262
C20	H33	1.090334
C20	H32	1.090399
C21	H36	1.090118
C21	H34	1.090646
C21	H35	1.090804

Solvation input


CPCM Dielectric	-0.02711983Eh
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	-2420.16325390	Eh
Nuclear Repulsion	2477.52852722	Eh
Electronic Energy	-4897.69178113	Eh
One Electron Energy	-8260.65609683	Eh
Two Electron Energy	3362.96431571	Eh
Potential Energy	-4834.14141001	Eh
Kinetic Energy	2413.97815611	Eh
Virial Ratio	2.00256220
Dispersion correction	-0.022168260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.70564	23.63946	-0.06618
y	-14.91426	13.22727	-1.68699
z	6.54971	-6.45488	0.09484
μ [Debye]			4.29806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1632539	Eh
Final Single Point Energy	-2420.18542216
CPCM Dielectric	-0.02711983	Eh
Nuclear Repulsion	2477.52852722	Eh
Dispersion correction	-0.022168260	Eh

Report data

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