Temephos_CONF375_gas

Title:	Temephos_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392663
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_CONF375_gas
S	0.091316	-3.295662	0.002464
S	-6.216377	-0.768425	1.572743
S	3.864857	2.443657	-0.641921
P	-5.427089	0.773561	0.765747
P	5.320232	1.213271	-0.508219
O	-4.418305	0.506835	-0.467605
O	5.060230	-0.282740	-1.063125
O	-4.530070	1.713075	1.690829
O	-6.421172	1.829968	0.100170
O	6.661191	1.578969	-1.290505
O	5.877429	0.894397	0.952182
C	-1.207813	-2.104431	-0.153685
C	1.544124	-2.339445	-0.311928
C	-3.361369	-0.369082	-0.336394
C	3.887327	-0.949558	-0.795550
C	-1.051855	-0.760337	0.168902
C	2.574232	-2.358971	0.619836
C	-2.452985	-2.568785	-0.565769
C	1.701290	-1.623159	-1.495408
C	-2.125223	0.108756	0.068049
C	3.754690	-1.672124	0.376709
C	-3.534934	-1.707559	-0.643242
C	2.862247	-0.910267	-1.729044
C	-4.896151	1.984453	3.038655
C	-7.504656	1.397998	-0.714000
C	6.617203	2.101171	-2.612580
C	6.029185	1.930715	1.915971
H	-0.092433	-0.382663	0.496372
H	2.451396	-2.906839	1.544592
H	-2.581486	-3.610701	-0.829538
H	0.905028	-1.610976	-2.227691
H	-2.002489	1.156478	0.306792
H	4.562354	-1.693709	1.095778
H	-4.504812	-2.072369	-0.952081
H	2.982206	-0.335735	-2.637263
H	-4.041592	2.469344	3.503556
H	-5.130831	1.065837	3.577297
H	-5.754767	2.655620	3.082463
H	-7.147492	1.021563	-1.673666
H	-8.086967	0.619934	-0.218096
H	-8.135015	2.266553	-0.887211
H	6.334408	1.328402	-3.328989
H	5.916124	2.933692	-2.686725
H	7.619716	2.450395	-2.846655
H	5.112698	2.512948	2.017141
H	6.258312	1.447225	2.862180
H	6.850154	2.597055	1.648492

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	1.767440
S1	C12	1.769506
S2	P4	1.911005
S3	P5	1.910456
P4	O8	1.594712
P4	O9	1.595992
P4	O6	1.615532
P5	O11	1.595281
P5	O10	1.594954
P5	O7	1.616654
O6	C14	1.378971
O7	C15	1.375480
O8	C24	1.422778
O9	C25	1.422466
O10	C26	1.422151
O11	C27	1.423332
C12	C16	1.391033
C12	C18	1.391363
C13	C17	1.389132
C13	C19	1.392261
C14	C20	1.385626
C14	C22	1.384125
C15	C21	1.383432
C15	C23	1.386991
C16	H28	1.081834
C16	C20	1.384779
C17	C21	1.387210
C17	H29	1.081860
C18	C22	1.385036
C18	H30	1.082440
C19	C23	1.382252
C19	H31	1.081860
C20	H32	1.081565
C21	H33	1.081595
C22	H34	1.081264
C23	H35	1.081360
C24	H36	1.086979
C24	H38	1.090690
C24	H37	1.090443
C25	H40	1.091050
C25	H39	1.090976
C25	H41	1.087080
C26	H44	1.087097
C26	H43	1.090917
C26	H42	1.091048
C27	H47	1.090662
C27	H46	1.087002
C27	H45	1.090495

Total SCF energy

	Value	Units
Total Energy	-2950.71192765	Eh
Nuclear Repulsion	3293.38859532	Eh
Electronic Energy	-6244.10052297	Eh
One Electron Energy	-10617.48223696	Eh
Two Electron Energy	4373.38171399	Eh
Potential Energy	-5893.35215390	Eh
Kinetic Energy	2942.64022625	Eh
Virial Ratio	2.00274301
Dispersion correction	-0.023068286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77941	-1.02371	0.75571
y	9.42157	-8.39341	1.02815
z	1.45822	-1.53701	-0.07879
μ [Debye]			3.24952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71192765	Eh
Final Single Point Energy	-2950.73499594
Nuclear Repulsion	3293.38859532	Eh
Dispersion correction	-0.023068286	Eh

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