Temephos_CONF101_gas

Title:	Temephos_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392741
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_CONF101_gas
S	0.168256	-3.767854	0.629595
S	-4.479984	1.106212	2.913669
S	2.943360	2.039297	-1.871195
P	-4.774438	1.073501	1.024858
P	4.585181	1.335024	-1.198213
O	-4.658566	-0.363372	0.295137
O	4.651184	-0.263469	-0.973780
O	-3.810652	1.959275	0.116292
O	-6.212617	1.530208	0.510686
O	5.895483	1.565351	-2.079756
O	5.082333	1.848464	0.228541
C	-1.233443	-2.688743	0.533324
C	1.480025	-2.680070	0.150703
C	-3.511612	-1.120183	0.395033
C	3.582955	-1.031966	-0.587351
C	-2.216154	-2.791832	1.510772
C	2.234081	-2.971397	-0.978463
C	-1.402885	-1.792767	-0.517689
C	1.799016	-1.562695	0.916079
C	-3.360741	-2.012049	1.442000
C	3.287692	-2.149311	-1.348788
C	-2.533436	-0.997808	-0.580251
C	2.841187	-0.732018	0.547383
C	-3.201925	3.149036	0.603621
C	-7.395460	1.135801	1.195502
C	5.862384	1.403802	-3.492480
C	5.081513	3.239718	0.531880
H	-2.082554	-3.473363	2.340677
H	1.988068	-3.835731	-1.580935
H	-0.645914	-1.705059	-1.285866
H	1.223973	-1.338961	1.804560
H	-4.121734	-2.084307	2.206672
H	3.872486	-2.369620	-2.231868
H	-2.665500	-0.296854	-1.393182
H	3.086644	0.129072	1.154131
H	-2.746399	2.989049	1.580935
H	-3.928825	3.958670	0.676798
H	-2.433426	3.421829	-0.115133
H	-8.213729	1.703434	0.759573
H	-7.591187	0.070751	1.061844
H	-7.327400	1.356132	2.261617
H	5.040554	1.967391	-3.936539
H	6.808086	1.779758	-3.874508
H	5.762747	0.351906	-3.764909
H	4.109809	3.689082	0.321396
H	5.299847	3.329324	1.592948
H	5.850927	3.764455	-0.035828

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	1.770127
S1	C12	1.771584
S2	P4	1.911905
S3	P5	1.909052
P4	O8	1.593415
P4	O9	1.594150
P4	O6	1.615711
P5	O11	1.595747
P5	O10	1.595951
P5	O7	1.615520
O6	C14	1.377768
O7	C15	1.371506
O8	C24	1.422522
O9	C25	1.422550
O10	C26	1.422316
O11	C27	1.423939
C12	C16	1.389875
C12	C18	1.391442
C13	C19	1.391432
C13	C17	1.388700
C14	C20	1.383592
C14	C22	1.386717
C15	C23	1.388456
C15	C21	1.383989
C16	H28	1.082163
C16	C20	1.386676
C17	C21	1.386745
C17	H29	1.081928
C18	C22	1.383481
C18	H30	1.082032
C19	C23	1.382780
C19	H31	1.081725
C20	H32	1.081228
C21	H33	1.081827
C22	H34	1.081496
C23	H35	1.081604
C24	H38	1.087021
C24	H37	1.090525
C24	H36	1.090065
C25	H40	1.091103
C25	H39	1.087109
C25	H41	1.090770
C26	H44	1.091160
C26	H43	1.087033
C26	H42	1.090975
C27	H45	1.091073
C27	H47	1.090706
C27	H46	1.086998

Total SCF energy

	Value	Units
Total Energy	-2950.71152241	Eh
Nuclear Repulsion	3345.16719475	Eh
Electronic Energy	-6295.87871716	Eh
One Electron Energy	-10720.98266209	Eh
Two Electron Energy	4425.10394494	Eh
Potential Energy	-5893.35248452	Eh
Kinetic Energy	2942.64096211	Eh
Virial Ratio	2.00274262
Dispersion correction	-0.023245813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06695	-1.43297	0.63398
y	10.34762	-9.39042	0.95720
z	-2.92525	2.31374	-0.61151
μ [Debye]			3.30640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71152241	Eh
Final Single Point Energy	-2950.73476822
Nuclear Repulsion	3345.16719475	Eh
Dispersion correction	-0.023245813	Eh

Report data

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