edifenphos_CONF248_octanol

Title:	edifenphos_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398319
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF248_octanol
S	1.101668	0.793116	0.981477
S	-0.406733	-2.066192	1.557784
P	-0.768984	-0.124855	0.873726
O	-1.020746	-0.203054	-0.698212
O	-1.848368	0.503686	1.675013
C	0.584710	2.373069	0.344451
C	0.586369	-2.719205	0.233327
C	-2.363703	-0.181775	-1.238964
C	0.039315	3.314803	1.210022
C	1.973703	-2.661649	0.308946
C	0.736492	2.654463	-1.008058
C	-0.037276	-3.338508	-0.844091
C	-2.749507	1.220223	-1.634310
C	-0.359162	4.547339	0.713152
C	2.737244	-3.210945	-0.711555
C	0.334708	3.889934	-1.495284
C	0.733678	-3.888626	-1.857204
C	-0.214301	4.834188	-0.637618
C	2.119396	-3.822058	-1.793831
H	-2.336670	-0.843304	-2.104273
H	-3.072915	-0.602684	-0.523977
H	-0.069866	3.089847	2.262769
H	2.457660	-2.195604	1.157134
H	1.160865	1.916282	-1.675986
H	-1.117035	-3.394128	-0.889961
H	-3.745060	1.206199	-2.080616
H	-2.779697	1.889538	-0.773816
H	-2.059786	1.630562	-2.372139
H	-0.784355	5.282794	1.383770
H	3.817313	-3.162418	-0.657098
H	0.449042	4.112999	-2.548106
H	0.249985	-4.370497	-2.696777
H	-0.528341	5.796199	-1.022294
H	2.718153	-4.251469	-2.586911

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	C6	1.780253
S1	P3	2.086533
S2	P3	2.089964
S2	C7	1.779568
P3	O5	1.483979
P3	O4	1.593891
O4	C8	1.447895
C6	C11	1.389784
C6	C9	1.390515
C7	C12	1.390431
C7	C10	1.390585
C8	H21	1.091491
C8	H20	1.089546
C8	C13	1.506898
C9	C14	1.387375
C9	H22	1.082036
C10	H23	1.082051
C10	C15	1.387856
C11	H24	1.082188
C11	C16	1.387519
C12	C17	1.386866
C12	H25	1.082163
C13	H26	1.091106
C13	H28	1.090176
C13	H27	1.090570
C14	C18	1.388469
C14	H29	1.082318
C15	H30	1.082529
C15	C19	1.387990
C16	H31	1.082250
C16	C18	1.388747
C17	C19	1.388763
C17	H32	1.082147
C18	H33	1.082618
C19	H34	1.082534

Solvation input


CPCM Dielectric	-0.02608469Eh
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	-1830.90667508	Eh
Nuclear Repulsion	1888.57268898	Eh
Electronic Energy	-3719.47936406	Eh
One Electron Energy	-6272.50975424	Eh
Two Electron Energy	2553.03039018	Eh
Potential Energy	-3656.63056585	Eh
Kinetic Energy	1825.72389076	Eh
Virial Ratio	2.00283876
Dispersion correction	-0.018171345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.51396	5.05606	0.54211
y	5.77601	-5.86724	-0.09122
z	-15.36430	12.93024	-2.43406
μ [Debye]			6.34271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90667508	Eh
Final Single Point Energy	-1830.92484643
CPCM Dielectric	-0.02608469	Eh
Nuclear Repulsion	1888.57268898	Eh
Dispersion correction	-0.018171345	Eh

Report data

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