Temephos_CONF393_water

Title:	Temephos_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392102
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_CONF393_water
S	-0.113285	-3.320673	-0.604582
S	-3.758750	2.271870	1.182862
S	4.573163	1.676830	-2.539909
P	-5.234589	1.061424	1.013611
P	5.378122	0.961210	-0.954262
O	-4.926986	-0.492192	1.344415
O	4.375620	0.446509	0.200870
O	-5.909930	0.929762	-0.421135
O	-6.500170	1.310050	1.946249
O	6.310701	-0.317217	-1.125839
O	6.302439	1.938045	-0.101713
C	-1.523843	-2.426055	-0.019220
C	1.197469	-2.153968	-0.371850
C	-3.787368	-1.118453	0.874865
C	3.329583	-0.423129	-0.045606
C	-1.565597	-1.908507	1.273781
C	2.457144	-2.648129	-0.048382
C	-2.627777	-2.294675	-0.851758
C	1.018021	-0.784119	-0.544671
C	-2.691237	-1.236563	1.717023
C	3.531284	-1.784232	0.101861
C	-3.770077	-1.645647	-0.403851
C	2.082254	0.084872	-0.370828
C	-6.139651	2.085438	-1.239665
C	-6.338851	1.623638	3.336887
C	7.257066	-0.397766	-2.201041
C	5.914812	3.296659	0.142822
H	-0.716438	-2.017246	1.935761
H	2.608803	-3.709469	0.100956
H	-2.602655	-2.690760	-1.858176
H	0.048318	-0.382346	-0.807232
H	-2.724677	-0.825214	2.717171
H	4.505915	-2.171540	0.367911
H	-4.631578	-1.554928	-1.051605
H	1.938495	1.151113	-0.484168
H	-6.851243	2.763249	-0.769306
H	-6.554489	1.722286	-2.175634
H	-5.207688	2.613630	-1.438107
H	-7.334256	1.809748	3.730329
H	-5.889360	0.790201	3.876670
H	-5.726384	2.515266	3.468156
H	6.762739	-0.287429	-3.165786
H	8.030201	0.363255	-2.098511
H	7.712169	-1.382218	-2.139872
H	6.737764	3.762757	0.677435
H	5.745122	3.830487	-0.791948
H	5.015505	3.343326	0.756815

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	1.770153
S1	C12	1.769933
S2	P4	1.916227
S3	P5	1.916859
P4	O9	1.591642
P4	O8	1.591200
P4	O6	1.617954
P5	O7	1.613771
P5	O11	1.592297
P5	O10	1.591703
O6	C14	1.382537
O7	C15	1.382467
O8	C24	1.434695
O9	C25	1.434655
O10	C26	1.434627
O11	C27	1.433835
C12	C18	1.388903
C12	C16	1.393360
C13	C17	1.391261
C13	C19	1.392320
C14	C20	1.387330
C14	C22	1.383238
C15	C21	1.383847
C15	C23	1.385519
C16	C20	1.383849
C16	H28	1.082180
C17	H29	1.082472
C17	C21	1.386603
C18	H30	1.081846
C18	C22	1.388059
C19	H31	1.081981
C19	C23	1.384904
C20	H32	1.081953
C21	H33	1.081987
C22	H34	1.081665
C23	H35	1.081842
C24	H38	1.089459
C24	H36	1.089508
C24	H37	1.086282
C25	H40	1.089966
C25	H41	1.089655
C25	H39	1.086400
C26	H42	1.089618
C26	H44	1.086281
C26	H43	1.089680
C27	H45	1.086420
C27	H47	1.089917
C27	H46	1.089753

Solvation input


CPCM Dielectric	-0.03435174Eh
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	-2950.72188896	Eh
Nuclear Repulsion	3290.40443337	Eh
Electronic Energy	-6241.12632232	Eh
One Electron Energy	-10612.96294956	Eh
Two Electron Energy	4371.83662723	Eh
Potential Energy	-5893.28561805	Eh
Kinetic Energy	2942.56372909	Eh
Virial Ratio	2.00277247
Dispersion correction	-0.023156046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57439	-0.84268	-0.26829
y	6.81874	-6.31534	0.50340
z	1.35672	-0.63351	0.72321
μ [Debye]			2.34124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72188896	Eh
Final Single Point Energy	-2950.745045
CPCM Dielectric	-0.03435174	Eh
Nuclear Repulsion	3290.40443337	Eh
Dispersion correction	-0.023156046	Eh

Report data

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