Temephos_CONF184_gas

Title:	Temephos_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392694
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_CONF184_gas
S	0.069858	-3.265163	-0.520154
S	-5.389625	0.330602	3.140342
S	5.081663	1.221840	-2.869031
P	-5.402290	0.843157	1.298682
P	5.495014	1.041804	-1.011801
O	-4.975366	-0.266025	0.209576
O	4.249807	0.883350	0.003721
O	-4.445888	2.039853	0.861514
O	-6.806335	1.297671	0.696839
O	6.391765	-0.202734	-0.579237
O	6.257741	2.258471	-0.317089
C	-1.410723	-2.328738	-0.272065
C	1.305195	-2.004590	-0.384603
C	-3.780187	-0.927298	0.115869
C	3.295395	-0.093465	-0.166464
C	-1.541106	-1.441896	0.789780
C	1.202139	-0.803614	-1.081061
C	-2.487091	-2.518678	-1.129778
C	2.420775	-2.243720	0.407939
C	-2.711227	-0.729358	0.981504
C	2.190049	0.157216	-0.965999
C	-3.672041	-1.829968	-0.930698
C	3.426939	-1.294292	0.507981
C	-4.302825	3.202624	1.668426
C	-8.016038	0.635012	1.045888
C	7.391714	-0.738807	-1.437690
C	5.942859	3.606023	-0.644180
H	-0.716760	-1.293885	1.474580
H	0.341856	-0.614518	-1.709161
H	-2.397515	-3.198315	-1.966982
H	2.499473	-3.170135	0.961412
H	-2.780314	-0.052721	1.821224
H	2.111530	1.093747	-1.500745
H	-4.508032	-1.973481	-1.602209
H	4.292788	-1.473572	1.130713
H	-4.080983	2.941361	2.703928
H	-5.206217	3.813088	1.639040
H	-3.475523	3.771982	1.252516
H	-8.829429	1.250302	0.669612
H	-8.070256	-0.350131	0.580986
H	-8.111196	0.526959	2.126893
H	7.003824	-0.902743	-2.443280
H	8.257707	-0.078126	-1.491111
H	7.695643	-1.689339	-1.006612
H	6.710407	4.226342	-0.188274
H	5.943286	3.761959	-1.723729
H	4.969748	3.891415	-0.242024

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	1.770163
S1	C12	1.769339
S2	P4	1.911697
S3	P5	1.911171
P4	O9	1.593782
P4	O8	1.593079
P4	O6	1.612049
P5	O7	1.614600
P5	O11	1.595198
P5	O10	1.593784
O6	C14	1.369130
O7	C15	1.376239
O8	C24	1.422537
O9	C25	1.422791
O10	C26	1.422749
O11	C27	1.421983
C12	C18	1.389358
C12	C16	1.389605
C13	C19	1.389181
C13	C17	1.392127
C14	C20	1.389669
C14	C22	1.386294
C15	C21	1.387043
C15	C23	1.383534
C16	C20	1.383348
C16	H28	1.081852
C17	H29	1.081829
C17	C21	1.382895
C18	H30	1.082054
C18	C22	1.384941
C19	H31	1.082021
C19	C23	1.387007
C20	H32	1.080620
C21	H33	1.081300
C22	H34	1.081852
C23	H35	1.081495
C24	H37	1.090709
C24	H36	1.090750
C24	H38	1.087004
C25	H39	1.087093
C25	H41	1.090551
C25	H40	1.090679
C26	H42	1.090204
C26	H44	1.087066
C26	H43	1.090549
C27	H45	1.087095
C27	H47	1.090928
C27	H46	1.090753

Total SCF energy

	Value	Units
Total Energy	-2950.71021390	Eh
Nuclear Repulsion	3271.67003606	Eh
Electronic Energy	-6222.38024996	Eh
One Electron Energy	-10573.83165531	Eh
Two Electron Energy	4351.45140535	Eh
Potential Energy	-5893.36005734	Eh
Kinetic Energy	2942.64984343	Eh
Virial Ratio	2.00273915
Dispersion correction	-0.022626090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52982	-1.48156	0.04826
y	8.36454	-7.36346	1.00108
z	0.31352	-0.28530	0.02822
μ [Debye]			2.54851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7102139	Eh
Final Single Point Energy	-2950.73283999
Nuclear Repulsion	3271.67003606	Eh
Dispersion correction	-0.022626090	Eh

Report data

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