Temephos_CONF148_gas

Title:	Temephos_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392710
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_CONF148_gas
S	0.033412	-3.251132	-0.080591
S	-6.261862	-0.852844	1.498382
S	4.011491	2.419030	-0.127732
P	-5.500566	0.741925	0.767484
P	5.383935	1.221260	-0.697271
O	-4.477956	0.557741	-0.469786
O	5.163576	-0.343089	-0.356933
O	-4.628879	1.654232	1.743521
O	-6.513136	1.809152	0.149355
O	5.689245	1.137105	-2.261207
O	6.849256	1.447296	-0.106941
C	-1.251859	-2.044354	-0.220795
C	1.515125	-2.292717	-0.165147
C	-3.412212	-0.312517	-0.368550
C	3.935840	-0.951107	-0.313221
C	-1.109242	-0.715611	0.163188
C	2.404956	-2.333470	0.900806
C	-2.485036	-2.493297	-0.685352
C	1.850820	-1.573851	-1.308937
C	-2.187227	0.151735	0.082220
C	3.617953	-1.666815	0.827433
C	-3.569029	-1.634943	-0.746886
C	3.052223	-0.892529	-1.382812
C	-4.948995	1.768590	3.125703
C	-7.607433	1.396909	-0.660213
C	5.817427	2.327892	-3.031141
C	7.040396	1.784415	1.261591
H	-0.159088	-0.348740	0.528221
H	2.145497	-2.883883	1.795185
H	-2.603331	-3.522685	-0.998836
H	1.167486	-1.547339	-2.147219
H	-2.075463	1.187305	0.373983
H	4.313619	-1.697083	1.655341
H	-4.529682	-1.989946	-1.093530
H	3.309228	-0.345035	-2.279541
H	-4.117279	2.286586	3.596491
H	-5.074164	0.787678	3.584896
H	-5.860093	2.350210	3.271166
H	-8.171596	0.593652	-0.183991
H	-8.249948	2.264675	-0.786363
H	-7.265736	1.062313	-1.640655
H	5.840940	2.025819	-4.075013
H	4.972877	2.998289	-2.865474
H	6.743658	2.851180	-2.790761
H	6.403802	2.619676	1.556637
H	6.832690	0.930786	1.908539
H	8.084145	2.067107	1.373055

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	1.766687
S1	C12	1.768585
S2	P4	1.912347
S3	P5	1.908568
P4	O8	1.595240
P4	O9	1.595730
P4	O6	1.615702
P5	O11	1.595853
P5	O10	1.595679
P5	O7	1.616037
O6	C14	1.379641
O7	C15	1.370742
O8	C24	1.423369
O9	C25	1.422262
O10	C26	1.423799
O11	C27	1.422344
C12	C16	1.390446
C12	C18	1.392152
C13	C17	1.389142
C13	C19	1.392018
C14	C20	1.385392
C14	C22	1.384392
C15	C21	1.383612
C15	C23	1.388609
C16	H28	1.081959
C16	C20	1.385964
C17	C21	1.386064
C17	H29	1.081752
C18	C22	1.384052
C18	H30	1.082546
C19	C23	1.383122
C19	H31	1.081834
C20	H32	1.081676
C21	H33	1.081804
C22	H34	1.081223
C23	H35	1.081630
C24	H36	1.087066
C24	H38	1.090661
C24	H37	1.090282
C25	H39	1.091004
C25	H41	1.090861
C25	H40	1.087087
C26	H44	1.090650
C26	H42	1.086954
C26	H43	1.090936
C27	H46	1.091039
C27	H47	1.087084
C27	H45	1.090855

Total SCF energy

	Value	Units
Total Energy	-2950.71131583	Eh
Nuclear Repulsion	3282.99912509	Eh
Electronic Energy	-6233.71044092	Eh
One Electron Energy	-10596.66508493	Eh
Two Electron Energy	4362.95464401	Eh
Potential Energy	-5893.34518358	Eh
Kinetic Energy	2942.63386775	Eh
Virial Ratio	2.00274497
Dispersion correction	-0.022938769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08005	-1.18768	0.89237
y	9.17746	-8.14319	1.03427
z	0.86199	-0.99217	-0.13017
μ [Debye]			3.48789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71131583	Eh
Final Single Point Energy	-2950.7342546
Nuclear Repulsion	3282.99912509	Eh
Dispersion correction	-0.022938769	Eh

Report data

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