Phosalone_CONF166_octanol

Title:	Phosalone_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381413
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_CONF166_octanol
Cl	4.919985	0.161364	2.175164
S	-2.052274	0.609664	-1.284780
S	-1.135527	-2.672619	-1.306939
P	-1.801627	-1.205400	-0.254076
O	1.553587	3.067321	-0.399566
O	-3.266958	-1.328938	0.369795
O	-0.890734	-0.936472	1.018130
O	-0.187109	3.584075	-1.734307
N	0.548392	1.409847	-1.448324
C	1.536984	0.841588	-0.658580
C	-0.472315	0.745468	-2.193954
C	2.154268	1.904465	-0.019616
C	0.547118	2.763500	-1.259130
C	1.958766	-0.452558	-0.442657
C	3.200833	1.756049	0.854847
C	3.014352	-0.639091	0.444695
C	3.613349	0.444054	1.073894
C	-4.390739	-1.775326	-0.426977
C	-1.072167	0.146853	1.957950
C	-4.746610	-3.196835	-0.082307
C	-1.637079	-0.367474	3.256406
H	-0.694998	1.310253	-3.097469
H	-0.132003	-0.244180	-2.496694
H	1.493177	-1.300968	-0.925307
H	3.667879	2.600853	1.341773
H	3.364105	-1.642752	0.642603
H	-5.206842	-1.091606	-0.194672
H	-4.169430	-1.674668	-1.492797
H	-0.080127	0.575174	2.103945
H	-1.705901	0.926779	1.530582
H	-5.635743	-3.487439	-0.643929
H	-3.943982	-3.886152	-0.345835
H	-4.971056	-3.308189	0.979187
H	-2.643089	-0.767973	3.133229
H	-1.002376	-1.140286	3.690309
H	-1.690529	0.456765	3.968938

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	1.732053
S2	P4	2.102292
S2	C11	1.827925
S3	P4	1.924822
P4	O6	1.597395
P4	O7	1.587626
O5	C12	1.362870
O5	C13	1.357990
O6	C18	1.448099
O7	C19	1.445605
O8	C13	1.199261
N9	C11	1.428008
N9	C10	1.387057
N9	C13	1.366811
C10	C12	1.385288
C10	C14	1.378164
C11	H22	1.088535
C11	H23	1.089434
C12	C15	1.371864
C14	C16	1.391564
C14	H24	1.081445
C15	H25	1.081167
C15	C17	1.392653
C16	H26	1.081124
C16	C17	1.388485
C18	H28	1.093198
C18	C20	1.505367
C18	H27	1.089708
C19	C21	1.506534
C19	H30	1.092038
C19	H29	1.090375
C20	H32	1.090329
C20	H33	1.090663
C20	H31	1.091067
C21	H35	1.090118
C21	H36	1.090839
C21	H34	1.089784

Solvation input


CPCM Dielectric	-0.02640138Eh
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	-2420.16404768	Eh
Nuclear Repulsion	2442.83318260	Eh
Electronic Energy	-4862.99723028	Eh
One Electron Energy	-8190.72835813	Eh
Two Electron Energy	3327.73112785	Eh
Potential Energy	-4834.12436583	Eh
Kinetic Energy	2413.96031815	Eh
Virial Ratio	2.00256994
Dispersion correction	-0.021053923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.86108	25.94614	-0.91494
y	-11.07391	10.46211	-0.61180
z	5.29951	-4.80625	0.49326
μ [Debye]			3.06571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16404768	Eh
Final Single Point Energy	-2420.1851016
CPCM Dielectric	-0.02640138	Eh
Nuclear Repulsion	2442.8331826	Eh
Dispersion correction	-0.021053923	Eh

Report data

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