Temephos_CONF520_octanol

Title:	Temephos_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF520_octanol
S	-0.100609	-3.426035	-0.238260
S	-3.693548	2.448797	0.303258
S	4.635515	1.238364	-2.582004
P	-5.093849	1.332235	0.968674
P	5.360491	0.844618	-0.852199
O	-5.008622	-0.233429	0.536433
O	4.304845	0.484623	0.315854
O	-6.591510	1.640000	0.527457
O	-5.203238	1.339735	2.551883
O	6.348470	-0.397784	-0.739617
O	6.184403	1.999110	-0.130396
C	-1.549287	-2.439515	0.007302
C	1.187607	-2.219390	-0.085779
C	-3.842153	-0.936726	0.381609
C	3.283942	-0.425176	0.137576
C	-2.496330	-2.349005	-1.004806
C	1.027955	-0.901598	-0.504807
C	-1.765792	-1.782807	1.215490
C	2.410044	-2.631568	0.435461
C	-3.648347	-1.599274	-0.817973
C	2.071856	-0.000314	-0.382740
C	-2.905242	-1.021491	1.403654
C	3.466393	-1.738584	0.535296
C	-6.935433	1.805966	-0.852016
C	-6.171355	0.554395	3.264708
C	7.357832	-0.639022	-1.726222
C	5.772297	3.367582	-0.203787
H	-2.334311	-2.850964	-1.949818
H	0.088654	-0.563555	-0.922460
H	-1.041086	-1.857860	2.015939
H	2.545010	-3.650078	0.777491
H	-4.385942	-1.523752	-1.606813
H	1.939709	1.028193	-0.691351
H	-3.065140	-0.520230	2.349862
H	4.412062	-2.060870	0.951644
H	-7.989697	2.068740	-0.881617
H	-6.782102	0.882692	-1.411874
H	-6.352951	2.607594	-1.307123
H	-6.173112	-0.484644	2.935186
H	-5.884952	0.590039	4.312578
H	-7.170052	0.975150	3.153281
H	6.922060	-0.728316	-2.721414
H	8.105353	0.154567	-1.726102
H	7.834632	-1.578626	-1.458776
H	4.814905	3.518282	0.296053
H	6.536294	3.948966	0.305983
H	5.697402	3.701195	-1.238773

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	C13	1.771650
S1	C12	1.769800
S2	P4	1.910584
S3	P5	1.916468
P4	O6	1.626468
P4	O8	1.591345
P4	O9	1.587001
P5	O10	1.591333
P5	O7	1.615033
P5	O11	1.591440
O6	C14	1.370856
O7	C15	1.379043
O8	C24	1.431354
O9	C25	1.436011
O10	C26	1.431921
O11	C27	1.431060
C12	C16	1.389045
C12	C18	1.392070
C13	C19	1.391378
C13	C17	1.391995
C14	C22	1.389087
C14	C20	1.384026
C15	C23	1.384381
C15	C21	1.385781
C16	H28	1.082248
C16	C20	1.387136
C17	H29	1.082125
C17	C21	1.384537
C18	C22	1.383240
C18	H30	1.082382
C19	H31	1.082849
C19	C23	1.386817
C20	H32	1.082598
C21	H33	1.081910
C22	H34	1.082654
C23	H35	1.082360
C24	H37	1.090590
C24	H36	1.086922
C24	H38	1.090420
C25	H40	1.086889
C25	H41	1.089425
C25	H39	1.090041
C26	H42	1.090082
C26	H44	1.087070
C26	H43	1.090216
C27	H46	1.086998
C27	H45	1.090482
C27	H47	1.090001

Solvation input


CPCM Dielectric	-0.03253243Eh
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	-2950.73668072	Eh
Nuclear Repulsion	3297.58338003	Eh
Electronic Energy	-6248.32006075	Eh
One Electron Energy	-10627.04980870	Eh
Two Electron Energy	4378.72974795	Eh
Potential Energy	-5893.30272599	Eh
Kinetic Energy	2942.56604527	Eh
Virial Ratio	2.00277670
Dispersion correction	-0.023674138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42672	1.34171	-1.08500
y	1.50664	-2.06474	-0.55810
z	1.31428	-0.61849	0.69579
μ [Debye]			3.57015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73668072	Eh
Final Single Point Energy	-2950.76035486
CPCM Dielectric	-0.03253243	Eh
Nuclear Repulsion	3297.58338003	Eh
Dispersion correction	-0.023674138	Eh

Report data

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