Phosalone_CONF139_octanol

Title:	Phosalone_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381425
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_CONF139_octanol
Cl	5.354929	-1.595655	-0.604617
S	-0.783292	1.408804	1.846782
S	-2.648029	-1.223174	2.551085
P	-1.870600	-0.213207	1.114835
O	0.860511	0.204835	-2.317900
O	-0.798115	-0.946126	0.190739
O	-2.869590	0.371536	0.013054
O	-1.062817	1.370340	-2.351820
N	0.458238	1.532820	-0.604178
C	1.666753	0.905380	-0.351260
C	-0.297995	2.313037	0.319984
C	1.896095	0.084966	-1.442840
C	-0.041791	1.077299	-1.796699
C	2.568175	0.967249	0.689010
C	3.010451	-0.703399	-1.573017
C	3.711037	0.177238	0.589174
C	3.918513	-0.632847	-0.519014
C	-0.930052	-2.321822	-0.230291
C	-4.074653	1.076190	0.366577
C	-1.971323	-2.506897	-1.305567
C	-4.935396	1.167322	-0.866155
H	0.292616	3.154863	0.682973
H	-1.176135	2.711625	-0.181422
H	2.413846	1.597066	1.553920
H	3.169647	-1.336367	-2.435004
H	4.440567	0.200023	1.386925
H	0.060250	-2.588911	-0.595529
H	-1.144651	-2.943070	0.641619
H	-4.590600	0.540579	1.166491
H	-3.811000	2.069352	0.738539
H	-1.926349	-3.537320	-1.660475
H	-2.982218	-2.332647	-0.936869
H	-1.790330	-1.851855	-2.158115
H	-5.846988	1.715689	-0.627445
H	-4.425905	1.696022	-1.672222
H	-5.222798	0.178027	-1.223406

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	1.731363
S2	C11	1.839637
S2	P4	2.085403
S3	P4	1.920220
P4	O6	1.594161
P4	O7	1.598070
O5	C13	1.359041
O5	C12	1.361078
O6	C18	1.444719
O7	C19	1.440032
O8	C13	1.198552
N9	C10	1.384975
N9	C11	1.426430
N9	C13	1.370998
C10	C14	1.377879
C10	C12	1.384639
C11	H22	1.090529
C11	H23	1.086927
C12	C15	1.371224
C14	H24	1.080998
C14	C16	1.392917
C15	H25	1.081209
C15	C17	1.393010
C16	C17	1.388296
C16	H26	1.081268
C18	H28	1.091892
C18	C20	1.508216
C18	H27	1.088776
C19	H30	1.092813
C19	H29	1.092219
C19	C21	1.506258
C20	H32	1.090050
C20	H31	1.090758
C20	H33	1.090264
C21	H35	1.090343
C21	H34	1.090270
C21	H36	1.090382

Solvation input


CPCM Dielectric	-0.02905651Eh
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	-2420.16571091	Eh
Nuclear Repulsion	2490.97307131	Eh
Electronic Energy	-4911.13878222	Eh
One Electron Energy	-8287.97064868	Eh
Two Electron Energy	3376.83186646	Eh
Potential Energy	-4834.13817108	Eh
Kinetic Energy	2413.97246017	Eh
Virial Ratio	2.00256558
Dispersion correction	-0.022421573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.55259	26.98399	0.43140
y	1.70721	-0.53415	1.17307
z	-5.22126	5.12241	-0.09885
μ [Debye]			3.18686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16571091	Eh
Final Single Point Energy	-2420.18813248
CPCM Dielectric	-0.02905651	Eh
Nuclear Repulsion	2490.97307131	Eh
Dispersion correction	-0.022421573	Eh

Report data

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