Temephos_CONF703_gas

Title:	Temephos_CONF703_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392632
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_CONF703_gas
S	0.035217	-3.487662	-0.425017
S	-6.341876	2.104358	1.733354
S	3.575745	2.275839	-0.224318
P	-5.234077	0.940636	0.712411
P	5.081250	1.169268	-0.623092
O	-3.934556	0.443825	1.525126
O	5.032842	-0.348339	-0.069128
O	-4.670307	1.532149	-0.669598
O	-5.830432	-0.453803	0.218851
O	5.413673	0.911733	-2.161278
O	6.498235	1.635061	-0.058865
C	-1.143199	-2.288072	0.129454
C	1.536946	-2.560179	-0.297706
C	-3.035506	-0.468031	1.016805
C	3.876423	-1.089849	-0.152011
C	-2.181995	-2.702869	0.954217
C	2.409701	-2.527341	-1.377067
C	-1.067546	-0.953634	-0.256795
C	1.861944	-1.875224	0.870140
C	-3.139142	-1.797648	1.385451
C	3.589289	-1.799767	-1.304145
C	-2.002177	-0.041429	0.197561
C	3.018864	-1.122961	0.937068
C	-4.285271	2.896993	-0.769824
C	-7.108847	-0.512960	-0.402305
C	5.274181	1.946529	-3.127983
C	6.620985	2.112153	1.276127
H	-2.239570	-3.735381	1.273314
H	2.158824	-3.053611	-2.288582
H	-0.265424	-0.616811	-0.899662
H	1.192650	-1.907010	1.719466
H	-3.945675	-2.117782	2.030860
H	4.269264	-1.769564	-2.144665
H	-1.916882	1.000347	-0.079321
H	3.259337	-0.563869	1.830907
H	-3.429653	3.122060	-0.129817
H	-5.107486	3.559265	-0.497280
H	-4.005349	3.068456	-1.806360
H	-7.380699	-1.563537	-0.464313
H	-7.857426	0.019881	0.186141
H	-7.075530	-0.092804	-1.408193
H	6.078136	2.677640	-3.035724
H	5.333925	1.473382	-4.104838
H	4.314182	2.454258	-3.027945
H	7.631593	2.498899	1.379790
H	5.903593	2.908473	1.478948
H	6.473783	1.305641	1.996331

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	1.769639
S1	C12	1.770627
S2	P4	1.903626
S3	P5	1.910514
P4	O6	1.611236
P4	O8	1.605513
P4	O9	1.594898
P5	O10	1.594630
P5	O11	1.594729
P5	O7	1.616277
O6	C14	1.377738
O7	C15	1.376231
O8	C24	1.421653
O9	C25	1.422561
O10	C26	1.422947
O11	C27	1.422986
C12	C18	1.391272
C12	C16	1.389744
C13	C17	1.388452
C13	C19	1.392355
C14	C20	1.383662
C14	C22	1.385972
C15	C23	1.386577
C15	C21	1.383417
C16	H28	1.082229
C16	C20	1.386188
C17	C21	1.387843
C17	H29	1.082016
C18	H30	1.081724
C18	C22	1.382784
C19	C23	1.381609
C19	H31	1.081813
C20	H32	1.081450
C21	H33	1.081551
C22	H34	1.081312
C23	H35	1.081369
C24	H36	1.091946
C24	H38	1.087273
C24	H37	1.090377
C25	H41	1.090620
C25	H39	1.086950
C25	H40	1.091127
C26	H42	1.090586
C26	H43	1.087052
C26	H44	1.090594
C27	H45	1.087036
C27	H46	1.090831
C27	H47	1.091249

Total SCF energy

	Value	Units
Total Energy	-2950.70902214	Eh
Nuclear Repulsion	3324.66211196	Eh
Electronic Energy	-6275.37113410	Eh
One Electron Energy	-10679.66732639	Eh
Two Electron Energy	4404.29619228	Eh
Potential Energy	-5893.37077738	Eh
Kinetic Energy	2942.66175524	Eh
Virial Ratio	2.00273469
Dispersion correction	-0.023738873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.36100	-2.36207	0.99893
y	5.96017	-5.80377	0.15640
z	-7.58843	6.43713	-1.15131
μ [Debye]			3.89470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70902214	Eh
Final Single Point Energy	-2950.73276101
Nuclear Repulsion	3324.66211196	Eh
Dispersion correction	-0.023738873	Eh

Report data

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