Temephos_CONF21_water

Title:	Temephos_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392166
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_CONF21_water
S	0.123555	-3.716331	0.139002
S	-4.987107	0.450447	2.699979
S	3.504132	2.289538	-0.195641
P	-5.013813	1.051205	0.881543
P	4.914391	1.247435	-0.965102
O	-4.448709	0.021069	-0.227257
O	4.909552	-0.335199	-0.628793
O	-4.177558	2.357106	0.518107
O	-6.432366	1.395241	0.247316
O	5.019729	1.199630	-2.552496
O	6.404999	1.622383	-0.554387
C	-1.208255	-2.551258	0.053960
C	1.529050	-2.667271	-0.100213
C	-3.365945	-0.814791	-0.069152
C	3.763942	-1.083310	-0.470923
C	-2.410980	-2.966322	-0.508354
C	1.692936	-1.956715	-1.285605
C	-1.102487	-1.263160	0.568490
C	2.499080	-2.588171	0.890372
C	-3.495534	-2.104812	-0.555069
C	2.805225	-1.155736	-1.472223
C	-2.172767	-0.386866	0.494931
C	3.622412	-1.795143	0.706180
C	-4.215110	3.512559	1.366600
C	-7.568201	0.552048	0.476914
C	4.913494	2.397439	-3.332747
C	6.736833	1.942959	0.802663
H	-2.509609	-3.962150	-0.920515
H	0.950575	-2.022508	-2.069809
H	-0.179952	-0.923351	1.020332
H	2.376214	-3.131083	1.817538
H	-4.429751	-2.428633	-0.994752
H	2.927608	-0.615027	-2.401093
H	-2.054769	0.621219	0.868964
H	4.376689	-1.725965	1.478622
H	-3.872098	3.270329	2.371353
H	-5.219285	3.931869	1.414931
H	-3.543902	4.242714	0.923879
H	-7.828581	0.529890	1.534215
H	-8.390156	0.981855	-0.088024
H	-7.385346	-0.463079	0.125408
H	3.953370	2.885421	-3.170246
H	5.720322	3.091217	-3.099008
H	4.991881	2.095781	-4.373164
H	7.808934	2.116409	0.825652
H	6.217898	2.843980	1.127183
H	6.493838	1.120422	1.475283

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	1.770075
S1	C12	1.771537
S2	P4	1.915289
S3	P5	1.914910
P4	O9	1.591508
P4	O8	1.592729
P4	O6	1.615537
P5	O11	1.590970
P5	O10	1.591603
P5	O7	1.617979
O6	C14	1.376967
O7	C15	1.377322
O8	C24	1.434023
O9	C25	1.433112
O10	C26	1.433466
O11	C27	1.433341
C12	C18	1.391088
C12	C16	1.391051
C13	C19	1.388695
C13	C17	1.391726
C14	C22	1.387438
C14	C20	1.384580
C15	C23	1.382862
C15	C21	1.388159
C16	C20	1.385871
C16	H28	1.082256
C17	C21	1.383322
C17	H29	1.081852
C18	H30	1.081990
C18	C22	1.385208
C19	C23	1.387334
C19	H31	1.081428
C20	H32	1.082101
C21	H33	1.081732
C22	H34	1.081693
C23	H35	1.081844
C24	H38	1.086116
C24	H36	1.088973
C24	H37	1.089277
C25	H40	1.086047
C25	H39	1.089116
C25	H41	1.089713
C26	H44	1.086098
C26	H42	1.089207
C26	H43	1.089465
C27	H47	1.089969
C27	H45	1.086284
C27	H46	1.089241

Solvation input


CPCM Dielectric	-0.03606164Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72156143	Eh
Nuclear Repulsion	3311.38924435	Eh
Electronic Energy	-6262.11080578	Eh
One Electron Energy	-10654.82438249	Eh
Two Electron Energy	4392.71357672	Eh
Potential Energy	-5893.30351833	Eh
Kinetic Energy	2942.58195691	Eh
Virial Ratio	2.00276614
Dispersion correction	-0.023266238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58201	-0.02261	0.55940
y	9.85331	-8.59779	1.25552
z	-2.03644	1.19314	-0.84330
μ [Debye]			4.09886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72156143	Eh
Final Single Point Energy	-2950.74482767
CPCM Dielectric	-0.03606164	Eh
Nuclear Repulsion	3311.38924435	Eh
Dispersion correction	-0.023266238	Eh

Report data

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