Phenthoate_CONF147_octanol

Title:	Phenthoate_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381559
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF147_octanol
S	1.321709	-0.550712	0.807209
S	1.682642	1.319862	-2.046410
P	1.775092	1.258783	-0.123922
O	-1.539629	-2.823017	-0.472775
O	3.208708	1.551489	0.530931
O	0.856499	2.291638	0.672330
O	-0.240842	-2.852486	1.354466
C	-0.205091	-0.952005	-0.122843
C	-1.309477	0.053579	0.086970
C	-0.643141	-2.324677	0.350043
C	-1.874841	0.695080	-1.007831
C	-1.764450	0.356051	1.367959
C	-2.879091	1.637993	-0.826457
C	-2.765142	1.296825	1.547638
C	-3.322909	1.943749	0.450838
C	-2.115396	-4.111098	-0.175796
C	-1.201131	-5.248143	-0.565131
C	4.399690	0.995311	-0.033348
C	0.404453	3.517934	0.089634
H	0.046982	-1.006707	-1.184815
H	-1.523656	0.466437	-2.005925
H	-1.326882	-0.130063	2.231905
H	-3.307824	2.136811	-1.686163
H	-3.109473	1.529079	2.547172
H	-4.100049	2.683548	0.594350
H	-2.393408	-4.158918	0.878255
H	-3.030496	-4.134899	-0.764937
H	-0.917056	-5.188510	-1.616284
H	-0.295752	-5.282505	0.040023
H	-1.731418	-6.190234	-0.419130
H	4.569854	1.373691	-1.041385
H	4.362144	-0.095191	-0.059799
H	5.220678	1.303883	0.609461
H	-0.276739	3.964672	0.809942
H	-0.126426	3.342107	-0.845494
H	1.235724	4.200727	-0.090343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.084906
S1	C8	1.832253
S2	P3	1.925679
P3	O6	1.595186
P3	O5	1.603048
O4	C10	1.314938
O4	C16	1.441824
O5	C18	1.430448
O6	C19	1.430972
O7	C10	1.203866
C8	C10	1.516489
C8	H20	1.092848
C8	C9	1.508274
C9	C12	1.392632
C9	C11	1.389154
C11	H21	1.082497
C11	C13	1.389424
C12	C14	1.385180
C12	H22	1.083594
C13	C15	1.386342
C13	H23	1.082463
C14	C15	1.390174
C14	H24	1.082393
C15	H25	1.082518
C16	H26	1.091147
C16	C17	1.510077
C16	H27	1.088605
C17	H30	1.090897
C17	H28	1.090494
C17	H29	1.089543
C18	H33	1.087401
C18	H32	1.091469
C18	H31	1.090076
C19	H34	1.087401
C19	H36	1.090692
C19	H35	1.089593

Solvation input


CPCM Dielectric	-0.02388244Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36935214	Eh
Nuclear Repulsion	2023.85384861	Eh
Electronic Energy	-3930.22320075	Eh
One Electron Energy	-6648.90553274	Eh
Two Electron Energy	2718.68233199	Eh
Potential Energy	-3807.33671168	Eh
Kinetic Energy	1900.96735954	Eh
Virial Ratio	2.00284171
Dispersion correction	-0.019296320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94530	8.03156	-0.91374
y	-6.19972	6.34267	0.14295
z	-1.78290	1.35471	-0.42819
μ [Debye]			2.59052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36935214	Eh
Final Single Point Energy	-1906.38864846
CPCM Dielectric	-0.02388244	Eh
Nuclear Repulsion	2023.85384861	Eh
Dispersion correction	-0.019296320	Eh

Report data

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