Temephos_CONF140_gas

Title:	Temephos_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392714
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_CONF140_gas
S	0.037350	-4.191634	0.045970
S	-3.362124	1.233190	2.927097
S	1.991072	2.050186	-1.444786
P	-3.929835	1.164622	1.100081
P	3.774154	1.565132	-0.951711
O	-4.370686	-0.285394	0.528671
O	4.114677	-0.012645	-0.905826
O	-2.879738	1.718950	0.028256
O	-5.276199	1.911844	0.702883
O	4.949989	2.104084	-1.884240
O	4.289253	2.011044	0.488847
C	-1.354806	-3.095321	0.161532
C	1.295883	-2.961966	-0.193002
C	-3.394327	-1.245568	0.402277
C	3.181134	-0.982503	-0.637714
C	-2.057664	-2.984879	1.353440
C	2.120705	-3.021315	-1.307694
C	-1.714099	-2.307025	-0.927555
C	1.451959	-1.922853	0.719291
C	-3.082273	-2.057683	1.479004
C	3.066954	-2.031906	-1.531432
C	-2.727088	-1.374000	-0.808126
C	2.386643	-0.928946	0.498747
C	-1.472398	1.794499	0.254924
C	-5.537694	3.220915	1.192444
C	4.840399	2.053063	-3.301456
C	4.116315	3.352426	0.933835
H	-1.782244	-3.600850	2.199041
H	2.004803	-3.825642	-2.021994
H	-1.177353	-2.402313	-1.862000
H	0.824449	-1.877666	1.599606
H	-3.614802	-1.943200	2.412937
H	3.697451	-2.063760	-2.410098
H	-2.997299	-0.741803	-1.643324
H	2.499031	-0.123698	1.212417
H	-1.081593	2.544525	-0.427984
H	-0.992901	0.839068	0.041667
H	-1.252688	2.085531	1.282230
H	-5.413106	3.272359	2.274999
H	-4.882875	3.955711	0.721178
H	-6.568938	3.449837	0.936520
H	3.908296	2.505234	-3.643042
H	5.682672	2.611129	-3.702301
H	4.893075	1.024473	-3.661964
H	4.780993	4.030170	0.397092
H	3.084392	3.682005	0.803853
H	4.370198	3.367822	1.990508

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	1.775696
S1	C12	1.775769
S2	P4	1.914415
S3	P5	1.912533
P4	O8	1.599622
P4	O9	1.590221
P4	O6	1.619693
P5	O11	1.593541
P5	O10	1.594574
P5	O7	1.614757
O6	C14	1.375204
O7	C15	1.372593
O8	C24	1.427477
O9	C25	1.421871
O10	C26	1.422362
O11	C27	1.423807
C12	C18	1.391622
C12	C16	1.388111
C13	C19	1.391544
C13	C17	1.387945
C14	C20	1.384287
C14	C22	1.388084
C15	C23	1.387670
C15	C21	1.383118
C16	C20	1.387545
C16	H28	1.081812
C17	C21	1.387219
C17	H29	1.081943
C18	H30	1.081833
C18	C22	1.382370
C19	C23	1.382073
C19	H31	1.082019
C20	H32	1.081168
C21	H33	1.081940
C22	H34	1.081778
C23	H35	1.081841
C24	H37	1.090066
C24	H36	1.087028
C24	H38	1.090105
C25	H41	1.086907
C25	H39	1.090914
C25	H40	1.091240
C26	H44	1.091209
C26	H43	1.086986
C26	H42	1.090851
C27	H46	1.091047
C27	H45	1.090517
C27	H47	1.086854

Total SCF energy

	Value	Units
Total Energy	-2950.70852354	Eh
Nuclear Repulsion	3486.57577406	Eh
Electronic Energy	-6437.28429760	Eh
One Electron Energy	-11003.41748010	Eh
Two Electron Energy	4566.13318250	Eh
Potential Energy	-5893.35903313	Eh
Kinetic Energy	2942.65050959	Eh
Virial Ratio	2.00273835
Dispersion correction	-0.026361628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34285	-5.19120	1.15165
y	12.81367	-11.54602	1.26765
z	-3.94401	3.12466	-0.81934
μ [Debye]			4.82576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70852354	Eh
Final Single Point Energy	-2950.73488516
Nuclear Repulsion	3486.57577406	Eh
Dispersion correction	-0.026361628	Eh

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