edifenphos_CONF199_octanol

Title:	edifenphos_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398335
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_CONF199_octanol
S	-1.368114	1.786852	-0.189279
S	-0.516887	-1.256855	-1.507888
P	-1.566158	-0.293113	0.021441
O	-3.036993	-0.532723	-0.538158
O	-1.225601	-0.784772	1.377565
C	0.378366	1.938089	0.113282
C	0.968929	-1.696567	-0.632618
C	-4.224025	0.128590	-0.041505
C	1.187845	2.380880	-0.926952
C	0.960626	-2.737008	0.290360
C	0.918870	1.678311	1.368756
C	2.148204	-1.024287	-0.929101
C	-4.411792	0.010873	1.451258
C	2.546625	2.560100	-0.709029
C	2.136375	-3.078953	0.941283
C	2.281639	1.836111	1.568052
C	3.321223	-1.378289	-0.278130
C	3.095947	2.279549	0.533803
C	3.314383	-2.397872	0.663162
H	-4.208623	1.174541	-0.357412
H	-5.041973	-0.357528	-0.569972
H	0.762857	2.580124	-1.902191
H	0.047150	-3.276875	0.499784
H	0.285844	1.356911	2.184112
H	2.150836	-0.223860	-1.656250
H	-3.678932	0.586625	2.015981
H	-5.397251	0.404595	1.702973
H	-4.374563	-1.026988	1.781429
H	3.176034	2.907449	-1.517988
H	2.130937	-3.881592	1.667246
H	2.706288	1.619364	2.539553
H	4.237845	-0.848584	-0.502576
H	4.157726	2.408975	0.698724
H	4.228755	-2.667533	1.175614

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	1.778935
S1	P3	2.099971
S2	P3	2.090123
S2	C7	1.779633
P3	O4	1.591829
P3	O5	1.482154
O4	C8	1.446736
C6	C11	1.391346
C6	C9	1.390470
C7	C10	1.390854
C7	C12	1.389443
C8	H20	1.092725
C8	H21	1.088406
C8	C13	1.509124
C9	C14	1.387766
C9	H22	1.082314
C10	C15	1.386727
C10	H23	1.081551
C11	H24	1.081122
C11	C16	1.386275
C12	H25	1.081405
C12	C17	1.387463
C13	H28	1.089750
C13	H26	1.089718
C13	H27	1.090645
C14	C18	1.387478
C14	H29	1.082230
C15	C19	1.388858
C15	H30	1.082257
C16	C18	1.389031
C16	H31	1.082183
C17	C19	1.387670
C17	H32	1.082201
C18	H33	1.082278
C19	H34	1.082312

Solvation input


CPCM Dielectric	-0.02449793Eh
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	-1830.90231673	Eh
Nuclear Repulsion	1923.90374551	Eh
Electronic Energy	-3754.80606224	Eh
One Electron Energy	-6343.57285248	Eh
Two Electron Energy	2588.76679025	Eh
Potential Energy	-3656.63243805	Eh
Kinetic Energy	1825.73012133	Eh
Virial Ratio	2.00283295
Dispersion correction	-0.019532158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51376	-1.90621	0.60754
y	1.20734	-0.46157	0.74576
z	6.96187	-7.24668	-0.28480
μ [Debye]			2.54990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90231673	Eh
Final Single Point Energy	-1830.92184888
CPCM Dielectric	-0.02449793	Eh
Nuclear Repulsion	1923.90374551	Eh
Dispersion correction	-0.019532158	Eh

Report data

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