Temephos_CONF153_gas

Title:	Temephos_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392706
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_CONF153_gas
S	0.024736	-3.425008	0.395449
S	-4.912829	1.106141	2.626378
S	3.835955	2.329464	-0.385739
P	-5.360897	0.911581	0.778704
P	5.167686	1.103220	-0.987157
O	-4.134106	0.728807	-0.254651
O	5.040861	-0.423656	-0.476909
O	-6.127242	2.125341	0.082675
O	-6.276719	-0.330143	0.374842
O	5.295124	0.869806	-2.560414
O	6.682077	1.415109	-0.594560
C	-1.199279	-2.158133	0.212974
C	1.506793	-2.500645	0.115671
C	-3.179749	-0.244921	-0.064708
C	3.853212	-1.086103	-0.308527
C	-2.352490	-2.444664	-0.506830
C	1.697547	-1.793570	-1.066894
C	-1.050690	-0.906411	0.802940
C	2.509725	-2.505715	1.075819
C	-3.352658	-1.492951	-0.637154
C	2.861137	-1.079278	-1.280246
C	-2.035722	0.053364	0.659218
C	3.685005	-1.801695	0.863829
C	-5.799712	3.474717	0.389328
C	-7.256861	-0.856381	1.261664
C	5.293266	1.977456	-3.453959
C	7.017059	1.891681	0.703007
H	-2.467012	-3.411659	-0.978940
H	0.925418	-1.793634	-1.824621
H	-0.159250	-0.675089	1.370582
H	2.366754	-3.046331	2.001921
H	-4.247332	-1.710959	-1.204242
H	2.997081	-0.540511	-2.207700
H	-1.921985	1.028520	1.112254
H	4.465022	-1.797078	1.613407
H	-4.837119	3.753341	-0.041702
H	-5.770158	3.640059	1.467223
H	-6.577945	4.093165	-0.050583
H	-7.574767	-1.808801	0.845115
H	-6.844993	-1.014605	2.258585
H	-8.119060	-0.192198	1.332091
H	6.220455	2.546270	-3.373432
H	5.212714	1.570445	-4.458660
H	4.448419	2.639863	-3.260375
H	8.064391	2.181355	0.670167
H	6.409010	2.754669	0.977347
H	6.887992	1.110423	1.453669

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	1.768959
S1	C12	1.771012
S2	P4	1.911156
S3	P5	1.907586
P4	O6	1.614387
P4	O8	1.595291
P4	O9	1.594902
P5	O10	1.595575
P5	O11	1.595239
P5	O7	1.614865
O6	C14	1.376598
O7	C15	1.370291
O8	C24	1.422015
O9	C25	1.422694
O10	C26	1.423135
O11	C27	1.422327
C12	C16	1.389285
C12	C18	1.391742
C13	C19	1.388446
C13	C17	1.390972
C14	C22	1.386305
C14	C20	1.383897
C15	C23	1.383757
C15	C21	1.388703
C16	H28	1.082166
C16	C20	1.386751
C17	C21	1.381909
C17	H29	1.081819
C18	H30	1.081847
C18	C22	1.382791
C19	C23	1.386314
C19	H31	1.081837
C20	H32	1.081461
C21	H33	1.081167
C22	H34	1.081252
C23	H35	1.081811
C24	H36	1.090873
C24	H38	1.087036
C24	H37	1.090903
C25	H40	1.090193
C25	H39	1.087052
C25	H41	1.090636
C26	H43	1.087001
C26	H42	1.090740
C26	H44	1.090882
C27	H47	1.091108
C27	H45	1.087149
C27	H46	1.090749

Total SCF energy

	Value	Units
Total Energy	-2950.71102702	Eh
Nuclear Repulsion	3299.89217143	Eh
Electronic Energy	-6250.60319845	Eh
One Electron Energy	-10630.54980931	Eh
Two Electron Energy	4379.94661087	Eh
Potential Energy	-5893.37889057	Eh
Kinetic Energy	2942.66786355	Eh
Virial Ratio	2.00273329
Dispersion correction	-0.023087485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05494	0.39522	0.34029
y	6.85105	-6.29249	0.55855
z	-2.31715	1.70510	-0.61205
μ [Debye]			2.27685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71102702	Eh
Final Single Point Energy	-2950.7341145
Nuclear Repulsion	3299.89217143	Eh
Dispersion correction	-0.023087485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License