Phosalone_CONF23_octanol

Title:	Phosalone_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381400
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_CONF23_octanol
Cl	5.237243	-1.844169	-1.091455
S	-0.844669	0.350805	2.196675
S	-3.235507	-1.727728	1.281103
P	-2.153909	-0.250328	0.693381
O	1.253924	1.322111	-1.820196
O	-1.276617	-0.498887	-0.627344
O	-2.870281	1.130873	0.351863
O	-0.527125	2.605122	-1.328890
N	0.746976	1.564367	0.311069
C	1.849552	0.729485	0.253106
C	-0.032690	1.835907	1.473576
C	2.144315	0.592020	-1.092639
C	0.374896	1.905821	-0.963004
C	2.601572	0.088248	1.213341
C	3.173406	-0.182755	-1.563461
C	3.654434	-0.707255	0.769406
C	3.923234	-0.835216	-0.586802
C	-0.927491	-1.811785	-1.111345
C	-3.885757	1.217981	-0.676266
C	0.118964	-2.498853	-0.271224
C	-5.247415	1.375019	-0.050797
H	0.603825	2.209459	2.276290
H	-0.771239	2.600415	1.248493
H	2.395172	0.179595	2.270531
H	3.382999	-0.283063	-2.619489
H	4.263115	-1.230389	1.493859
H	-1.832211	-2.418359	-1.178018
H	-0.563739	-1.641220	-2.123578
H	-3.621383	2.085616	-1.279397
H	-3.855021	0.342591	-1.329002
H	1.044302	-1.926854	-0.216661
H	-0.231356	-2.694228	0.742685
H	0.351861	-3.461882	-0.727934
H	-5.523469	0.497417	0.533511
H	-5.293171	2.253092	0.593710
H	-5.990724	1.500996	-0.838995

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	1.731843
S2	C11	1.840573
S2	P4	2.082153
S3	P4	1.923014
P4	O6	1.604910
P4	O7	1.592966
O5	C13	1.359480
O5	C12	1.362046
O6	C18	1.442167
O7	C19	1.447698
O8	C13	1.198556
N9	C11	1.425846
N9	C10	1.384219
N9	C13	1.370510
C10	C12	1.384490
C10	C14	1.377959
C11	H22	1.090432
C11	H23	1.086549
C12	C15	1.371487
C14	H24	1.081016
C14	C16	1.392272
C15	C17	1.393488
C15	H25	1.081289
C16	H26	1.081200
C16	C17	1.388498
C18	H28	1.089047
C18	H27	1.091282
C18	C20	1.507625
C19	C21	1.506647
C19	H29	1.089243
C19	H30	1.092390
C20	H31	1.089225
C20	H33	1.090986
C20	H32	1.090370
C21	H34	1.089866
C21	H35	1.090181
C21	H36	1.090704

Solvation input


CPCM Dielectric	-0.02821238Eh
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	-2420.16443987	Eh
Nuclear Repulsion	2495.85256550	Eh
Electronic Energy	-4916.01700537	Eh
One Electron Energy	-8297.41340343	Eh
Two Electron Energy	3381.39639806	Eh
Potential Energy	-4834.12183522	Eh
Kinetic Energy	2413.95739535	Eh
Virial Ratio	2.00257131
Dispersion correction	-0.023378525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38934	21.53131	1.14197
y	1.07658	-0.77450	0.30208
z	-0.75333	0.89921	0.14588
μ [Debye]			3.02530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16443987	Eh
Final Single Point Energy	-2420.18781839
CPCM Dielectric	-0.02821238	Eh
Nuclear Repulsion	2495.8525655	Eh
Dispersion correction	-0.023378525	Eh

Report data

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