edifenphos_CONF245_octanol

Title:	edifenphos_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398321
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_CONF245_octanol
S	-0.624594	1.000781	-1.158153
S	-1.051807	-2.294170	-0.691211
P	-1.371891	-0.426832	0.189085
O	-2.954705	-0.406604	0.005244
O	-0.815500	-0.256309	1.551782
C	0.457872	1.909012	-0.080519
C	0.723935	-2.266881	-0.565203
C	-3.759896	0.780865	0.183790
C	0.012069	3.088900	0.502376
C	1.479114	-1.982467	-1.697370
C	1.756400	1.459999	0.130500
C	1.343553	-2.538025	0.649469
C	-3.683250	1.362351	1.574316
C	0.872079	3.820236	1.308627
C	2.863824	-1.967051	-1.609476
C	2.607714	2.195743	0.940029
C	2.727609	-2.509585	0.729986
C	2.167582	3.374025	1.528623
C	3.487746	-2.224236	-0.396702
H	-3.472171	1.520197	-0.566742
H	-4.773737	0.456217	-0.042198
H	-0.998287	3.435330	0.329335
H	0.991376	-1.772752	-2.639942
H	2.099096	0.542648	-0.331317
H	0.752758	-2.772710	1.524667
H	-3.901727	0.615589	2.336767
H	-2.713446	1.808734	1.789299
H	-4.430500	2.151245	1.657978
H	0.526705	4.738082	1.766195
H	3.453331	-1.747845	-2.490126
H	3.617604	1.846533	1.109666
H	3.211754	-2.713776	1.675808
H	2.835110	3.944515	2.160267
H	4.567635	-2.204997	-0.329225

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	1.777051
S1	P3	2.100377
S2	C7	1.780416
S2	P3	2.089097
P3	O5	1.481753
P3	O4	1.593583
O4	C8	1.445785
C6	C9	1.389476
C6	C11	1.390078
C7	C10	1.390320
C7	C12	1.390278
C8	H21	1.088274
C8	C13	1.509160
C8	H20	1.092106
C9	H22	1.082024
C9	C14	1.387267
C10	C15	1.387582
C10	H23	1.081809
C11	H24	1.082704
C11	C16	1.386143
C12	H25	1.081706
C12	C17	1.386688
C13	H27	1.089034
C13	H28	1.089833
C13	H26	1.089366
C14	C18	1.387743
C14	H29	1.082170
C15	H30	1.082180
C15	C19	1.387892
C16	H31	1.081944
C16	C18	1.388707
C17	H32	1.081975
C17	C19	1.388761
C18	H33	1.081678
C19	H34	1.082166

Solvation input


CPCM Dielectric	-0.02561822Eh
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	-1830.90450760	Eh
Nuclear Repulsion	1911.68493291	Eh
Electronic Energy	-3742.58944050	Eh
One Electron Energy	-6319.01717336	Eh
Two Electron Energy	2576.42773286	Eh
Potential Energy	-3656.64979156	Eh
Kinetic Energy	1825.74528397	Eh
Virial Ratio	2.00282582
Dispersion correction	-0.018945245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78839	-2.26674	0.52166
y	9.70160	-8.55215	1.14945
z	6.60775	-7.10636	-0.49862
μ [Debye]			3.44971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.9045076	Eh
Final Single Point Energy	-1830.92345284
CPCM Dielectric	-0.02561822	Eh
Nuclear Repulsion	1911.68493291	Eh
Dispersion correction	-0.018945245	Eh

Report data

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