Phosalone_CONF163_octanol

Title:	Phosalone_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381415
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_CONF163_octanol
Cl	4.817985	0.164041	2.187047
S	-2.060996	0.529189	-1.728497
S	-0.969337	-2.568543	-0.763819
P	-1.796834	-0.909115	-0.237841
O	1.319611	2.958127	-0.335286
O	-3.291338	-0.989718	0.320730
O	-1.053837	-0.066725	0.892855
O	-0.366592	3.433753	-1.753675
N	0.545992	1.315587	-1.585685
C	1.545189	0.775712	-0.789710
C	-0.377095	0.624903	-2.432263
C	2.011101	1.828347	-0.018366
C	0.405329	2.642989	-1.289820
C	2.095690	-0.481888	-0.671596
C	3.013706	1.699061	0.909167
C	3.115048	-0.647680	0.261654
C	3.553612	0.421055	1.031555
C	-4.306935	-1.789795	-0.324845
C	-0.364051	-0.680452	2.003627
C	-4.609931	-3.017419	0.494866
C	-1.318431	-1.194324	3.053289
H	-0.489693	1.150383	-3.379867
H	-0.002904	-0.374335	-2.646801
H	1.753785	-1.319235	-1.262641
H	3.358176	2.534504	1.503043
H	3.564923	-1.623266	0.383354
H	-5.181360	-1.145440	-0.412359
H	-3.996538	-2.063681	-1.336062
H	0.284503	-1.477365	1.635028
H	0.268206	0.110630	2.404064
H	-5.418390	-3.573833	0.019119
H	-3.744150	-3.675942	0.564356
H	-4.933431	-2.755880	1.502841
H	-0.743563	-1.527944	3.918087
H	-2.003363	-0.415309	3.388443
H	-1.901853	-2.045268	2.699608

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	1.732010
S2	P4	2.088194
S2	C11	1.827559
S3	P4	1.927461
P4	O7	1.593781
P4	O6	1.597511
O5	C12	1.361984
O5	C13	1.358808
O6	C18	1.445105
O7	C19	1.444396
O8	C13	1.198470
N9	C13	1.367230
N9	C10	1.386880
N9	C11	1.430325
C10	C12	1.385672
C10	C14	1.377882
C11	H22	1.089386
C11	H23	1.088357
C12	C15	1.371951
C14	C16	1.391953
C14	H24	1.080455
C15	H25	1.081348
C15	C17	1.392759
C16	H26	1.081188
C16	C17	1.388265
C18	C20	1.506915
C18	H28	1.092666
C18	H27	1.089711
C19	H30	1.088995
C19	H29	1.091585
C19	C21	1.508872
C20	H33	1.090444
C20	H32	1.089981
C20	H31	1.090659
C21	H35	1.090103
C21	H36	1.090677
C21	H34	1.090711

Solvation input


CPCM Dielectric	-0.02676650Eh
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	-2420.16333345	Eh
Nuclear Repulsion	2473.60166668	Eh
Electronic Energy	-4893.76500013	Eh
One Electron Energy	-8252.76158492	Eh
Two Electron Energy	3358.99658479	Eh
Potential Energy	-4834.13877114	Eh
Kinetic Energy	2413.97543769	Eh
Virial Ratio	2.00256336
Dispersion correction	-0.022155261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11820	22.94925	-0.16894
y	-16.33565	14.60467	-1.73099
z	6.07911	-5.89211	0.18700
μ [Debye]			4.44620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16333345	Eh
Final Single Point Energy	-2420.18548871
CPCM Dielectric	-0.0267665	Eh
Nuclear Repulsion	2473.60166668	Eh
Dispersion correction	-0.022155261	Eh

Report data

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