edifenphos_CONF291_octanol

Title:	edifenphos_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398312
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_CONF291_octanol
S	0.236772	1.161181	-1.251466
S	-0.412124	-0.790340	1.472505
P	-1.246181	0.527820	0.074227
O	-2.071571	-0.353435	-0.964696
O	-1.957734	1.595948	0.815124
C	0.940864	2.422927	-0.212315
C	0.264067	-2.035938	0.397587
C	-3.350709	-0.922117	-0.597434
C	2.002833	2.121215	0.631708
C	-0.527502	-3.109182	0.002263
C	0.441817	3.718489	-0.286089
C	1.589603	-1.952127	-0.012775
C	-3.767873	-1.879365	-1.680802
C	2.559087	3.123006	1.414245
C	0.005766	-4.087558	-0.823449
C	1.010835	4.715604	0.491882
C	2.116679	-2.935856	-0.836857
C	2.064391	4.417488	1.345450
C	1.325263	-3.999791	-1.246887
H	-3.264562	-1.435199	0.363689
H	-4.075127	-0.114089	-0.485665
H	2.397065	1.115695	0.678883
H	-1.553302	-3.184850	0.338778
H	-0.379822	3.949543	-0.950348
H	2.209862	-1.126477	0.308067
H	-3.049407	-2.690318	-1.802586
H	-4.728641	-2.320310	-1.413144
H	-3.889161	-1.373063	-2.638740
H	3.380374	2.888196	2.078304
H	-0.611851	-4.919460	-1.135909
H	0.626982	5.725645	0.432336
H	3.147330	-2.867514	-1.159468
H	2.501705	5.197257	1.955711
H	1.737666	-4.763414	-1.893718

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	2.087524
S1	C6	1.779771
S2	C7	1.778819
S2	P3	2.094846
P3	O5	1.481936
P3	O4	1.592872
O4	C8	1.447230
C6	C11	1.390313
C6	C9	1.389670
C7	C12	1.390132
C7	C10	1.390940
C8	H21	1.090955
C8	H20	1.092901
C8	C13	1.504671
C9	H22	1.081071
C9	C14	1.387576
C10	C15	1.386865
C10	H23	1.082235
C11	C16	1.386816
C11	H24	1.081534
C12	H25	1.081369
C12	C17	1.387315
C13	H28	1.090274
C13	H26	1.090261
C13	H27	1.090481
C14	C18	1.387494
C14	H29	1.081953
C15	H30	1.082194
C15	C19	1.388551
C16	C18	1.388320
C16	H31	1.082161
C17	H32	1.082123
C17	C19	1.387956
C18	H33	1.082452
C19	H34	1.082399

Solvation input


CPCM Dielectric	-0.02840971Eh
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	-1830.90769381	Eh
Nuclear Repulsion	1884.13388212	Eh
Electronic Energy	-3715.04157593	Eh
One Electron Energy	-6263.47708912	Eh
Two Electron Energy	2548.43551319	Eh
Potential Energy	-3656.64392707	Eh
Kinetic Energy	1825.73623326	Eh
Virial Ratio	2.00283253
Dispersion correction	-0.017947367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70362	3.42496	0.72134
y	-7.59725	6.08318	-1.51408
z	-4.41915	3.73511	-0.68404
μ [Debye]			4.60386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90769381	Eh
Final Single Point Energy	-1830.92564118
CPCM Dielectric	-0.02840971	Eh
Nuclear Repulsion	1884.13388212	Eh
Dispersion correction	-0.017947367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License