Temephos_CONF555_water

Title:	Temephos_CONF555_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392031
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_CONF555_water
S	-0.163456	-2.869057	-0.573197
S	-6.794473	2.229948	1.845734
S	4.630551	2.018238	-1.759088
P	-5.820961	0.801531	1.027331
P	5.810139	0.806091	-0.860316
O	-4.379469	0.593044	1.722449
O	5.115031	-0.290842	0.102607
O	-5.540138	0.916672	-0.540118
O	-6.425021	-0.668585	1.128231
O	6.724312	-0.136258	-1.763033
O	6.887632	1.426731	0.134553
C	-1.365072	-1.789417	0.148798
C	1.361684	-1.992017	-0.377311
C	-3.395718	-0.216438	1.173745
C	3.862755	-0.831253	-0.102584
C	-2.320039	-2.342687	0.994601
C	2.273903	-2.032145	-1.426231
C	-1.429160	-0.436048	-0.173183
C	1.712150	-1.360541	0.813342
C	-3.348247	-1.559710	1.500192
C	3.532116	-1.464360	-1.288686
C	-2.438444	0.354819	0.348209
C	2.953894	-0.761436	0.943252
C	-5.263038	2.177385	-1.161115
C	-7.781348	-0.919486	0.735349
C	7.439207	0.406367	-2.881179
C	6.538210	2.488289	1.031717
H	-2.268447	-3.388907	1.266437
H	2.011772	-2.509655	-2.361410
H	-0.694670	0.007151	-0.832803
H	1.019661	-1.328708	1.644501
H	-4.085066	-1.993141	2.163070
H	4.239923	-1.526700	-2.104829
H	-2.481665	1.409713	0.109322
H	3.224339	-0.263348	1.865439
H	-4.335999	2.610153	-0.785452
H	-6.081026	2.879043	-0.999809
H	-5.160612	1.981912	-2.225120
H	-7.983605	-1.962477	0.961684
H	-8.471635	-0.289573	1.296529
H	-7.919231	-0.749473	-0.332143
H	6.754399	0.852043	-3.602249
H	8.165962	1.152240	-2.559544
H	7.961721	-0.424222	-3.346978
H	5.755649	2.178796	1.724775
H	7.437028	2.727034	1.593499
H	6.210814	3.370890	0.483163

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	1.770204
S1	C12	1.769401
S2	P4	1.912560
S3	P5	1.915338
P4	O8	1.596564
P4	O6	1.613863
P4	O9	1.592580
P5	O11	1.592466
P5	O10	1.593308
P5	O7	1.616681
O6	C14	1.387120
O7	C15	1.379254
O8	C24	1.432417
O9	C25	1.434200
O10	C26	1.433795
O11	C27	1.433145
C12	C16	1.390486
C12	C18	1.392619
C13	C19	1.392567
C13	C17	1.390679
C14	C22	1.387162
C14	C20	1.383185
C15	C23	1.387327
C15	C21	1.384552
C16	C20	1.387763
C16	H28	1.082189
C17	C21	1.387227
C17	H29	1.082261
C18	C22	1.384187
C18	H30	1.082127
C19	C23	1.384822
C19	H31	1.082303
C20	H32	1.081745
C21	H33	1.082112
C22	H34	1.082468
C23	H35	1.082433
C24	H38	1.086650
C24	H37	1.089701
C24	H36	1.089868
C25	H41	1.089704
C25	H39	1.086262
C25	H40	1.090050
C26	H42	1.089739
C26	H43	1.089930
C26	H44	1.086217
C27	H46	1.086495
C27	H47	1.089534
C27	H45	1.090191

Solvation input


CPCM Dielectric	-0.03798521Eh
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	-2950.72145785	Eh
Nuclear Repulsion	3251.59475476	Eh
Electronic Energy	-6202.31621262	Eh
One Electron Energy	-10534.44773106	Eh
Two Electron Energy	4332.13151844	Eh
Potential Energy	-5893.25818599	Eh
Kinetic Energy	2942.53672814	Eh
Virial Ratio	2.00278152
Dispersion correction	-0.023347272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40745	-2.26083	1.14662
y	2.81733	-3.03997	-0.22264
z	-5.76966	4.72684	-1.04282
μ [Debye]			3.98000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72145785	Eh
Final Single Point Energy	-2950.74480512
CPCM Dielectric	-0.03798521	Eh
Nuclear Repulsion	3251.59475476	Eh
Dispersion correction	-0.023347272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License