Temephos_CONF32_gas

Title:	Temephos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392670
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_CONF32_gas
S	-0.001834	-3.357452	0.302962
S	-3.979349	2.241120	0.947588
S	6.397879	-0.549027	0.148003
P	-5.385097	1.088208	0.366008
P	5.493213	0.874853	-0.742847
O	-5.166358	-0.496844	0.588003
O	3.905971	1.011092	-0.488390
O	-5.767298	1.113558	-1.182817
O	-6.817692	1.277290	1.042025
O	5.968532	2.362375	-0.412443
O	5.532959	0.885792	-2.338054
C	-1.532735	-2.471716	0.366998
C	1.146586	-2.032211	0.055666
C	-3.951534	-1.125299	0.490524
C	3.033843	-0.033791	-0.323641
C	-2.368288	-2.634204	1.464036
C	2.142107	-2.177496	-0.900945
C	-1.927956	-1.641261	-0.676687
C	1.103758	-0.873124	0.824588
C	-3.581122	-1.965253	1.525772
C	3.092268	-1.185349	-1.091132
C	-3.129448	-0.960502	-0.616116
C	2.039572	0.125375	0.631395
C	-5.920097	2.349598	-1.871977
C	-6.940039	1.480677	2.443800
C	6.240360	2.758291	0.926229
C	6.760034	0.669719	-3.025357
H	-2.062676	-3.271523	2.283153
H	2.174470	-3.068401	-1.513921
H	-1.286863	-1.518115	-1.539273
H	0.333298	-0.745561	1.573482
H	-4.231188	-2.083899	2.382270
H	3.850901	-1.312646	-1.850904
H	-3.428946	-0.322067	-1.435974
H	2.004081	1.029943	1.223733
H	-5.071671	3.010804	-1.690729
H	-6.839582	2.852624	-1.570615
H	-5.975285	2.113587	-2.931756
H	-6.705760	0.568226	2.994116
H	-6.285365	2.283210	2.786021
H	-7.975606	1.751669	2.633190
H	5.319722	2.837008	1.506305
H	6.913993	2.055466	1.418264
H	6.711179	3.736761	0.875921
H	7.254929	-0.236849	-2.674197
H	6.515257	0.564159	-4.079149
H	7.434378	1.517644	-2.899307

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	1.770957
S1	C12	1.769827
S2	P4	1.908813
S3	P5	1.907739
P4	O9	1.595331
P4	O8	1.595487
P4	O6	1.615400
P5	O10	1.596188
P5	O11	1.595740
P5	O7	1.613272
O6	C14	1.371224
O7	C15	1.370960
O8	C24	1.423406
O9	C25	1.421727
O10	C26	1.422210
O11	C27	1.422950
C12	C18	1.391091
C12	C16	1.388540
C13	C19	1.391603
C13	C17	1.388263
C14	C20	1.383642
C14	C22	1.388393
C15	C23	1.387805
C15	C21	1.385114
C16	C20	1.386461
C16	H28	1.081909
C17	C21	1.386843
C17	H29	1.081896
C18	H30	1.081767
C18	C22	1.382275
C19	H31	1.082000
C19	C23	1.382053
C20	H32	1.081782
C21	H33	1.081195
C22	H34	1.081418
C23	H35	1.081835
C24	H36	1.090812
C24	H37	1.090553
C24	H38	1.087142
C25	H39	1.091009
C25	H41	1.087062
C25	H40	1.090767
C26	H44	1.087017
C26	H43	1.090799
C26	H42	1.090990
C27	H46	1.086985
C27	H47	1.090690
C27	H45	1.090917

Total SCF energy

	Value	Units
Total Energy	-2950.71062879	Eh
Nuclear Repulsion	3283.66703911	Eh
Electronic Energy	-6234.37766790	Eh
One Electron Energy	-10597.97698458	Eh
Two Electron Energy	4363.59931669	Eh
Potential Energy	-5893.36764564	Eh
Kinetic Energy	2942.65701684	Eh
Virial Ratio	2.00273685
Dispersion correction	-0.023036823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33788	0.72111	-0.61678
y	9.38337	-8.25435	1.12902
z	-1.68626	1.37789	-0.30837
μ [Debye]			3.36266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71062879	Eh
Final Single Point Energy	-2950.73366561
Nuclear Repulsion	3283.66703911	Eh
Dispersion correction	-0.023036823	Eh

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