Phenthoate_CONF147_gas

Title:	Phenthoate_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF147_gas
S	1.331531	-0.513921	0.876721
S	1.647242	1.304572	-2.001820
P	1.814752	1.272932	-0.084841
O	-1.494891	-2.765126	-0.509890
O	3.285560	1.511814	0.510580
O	0.986309	2.364248	0.728860
O	-0.292501	-2.797196	1.384946
C	-0.175989	-0.893741	-0.084020
C	-1.284198	0.111118	0.111943
C	-0.637612	-2.266720	0.366871
C	-1.902244	0.682366	-0.992705
C	-1.712634	0.458372	1.389261
C	-2.944313	1.583886	-0.825508
C	-2.752767	1.356982	1.555311
C	-3.372786	1.922065	0.448210
C	-2.074684	-4.044518	-0.228800
C	-1.148566	-5.181336	-0.603608
C	4.402024	0.837419	-0.056570
C	0.329497	3.468630	0.117460
H	0.096931	-0.931303	-1.141828
H	-1.560531	0.429526	-1.988015
H	-1.220211	0.034404	2.255529
H	-3.417817	2.023308	-1.693661
H	-3.079747	1.619442	2.552805
H	-4.185154	2.624802	0.580124
H	-2.362992	-4.102738	0.822245
H	-2.982013	-4.069787	-0.830940
H	-0.843791	-5.115019	-1.648050
H	-0.256888	-5.198619	0.020792
H	-1.667044	-6.131081	-0.468577
H	4.484625	1.041055	-1.125148
H	4.334169	-0.241729	0.094968
H	5.285791	1.212855	0.453669
H	-0.486985	3.748693	0.778399
H	-0.075135	3.204845	-0.859180
H	1.016071	4.308431	0.006146

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	C8	1.827540
S1	P3	2.085893
S2	P3	1.924544
P3	O6	1.593549
P3	O5	1.604639
O4	C10	1.323649
O4	C16	1.432486
O5	C18	1.422308
O6	C19	1.422980
O7	C10	1.198742
C8	C10	1.517060
C8	H20	1.093094
C8	C9	1.508731
C9	C11	1.388723
C9	C12	1.391289
C11	H21	1.082284
C11	C13	1.388021
C12	C14	1.384539
C12	H22	1.082889
C13	H23	1.082122
C13	C15	1.385753
C14	H24	1.082033
C14	C15	1.389034
C15	H25	1.082212
C16	H26	1.091424
C16	C17	1.513450
C16	H27	1.089246
C17	H30	1.090444
C17	H28	1.090021
C17	H29	1.088698
C18	H33	1.087355
C18	H31	1.090940
C18	H32	1.091846
C19	H34	1.087161
C19	H36	1.090431
C19	H35	1.089557

Total SCF energy

	Value	Units
Total Energy	-1906.34964096	Eh
Nuclear Repulsion	2028.20743967	Eh
Electronic Energy	-3934.55708064	Eh
One Electron Energy	-6656.65645062	Eh
Two Electron Energy	2722.09936998	Eh
Potential Energy	-3807.37479198	Eh
Kinetic Energy	1901.02515102	Eh
Virial Ratio	2.00280085
Dispersion correction	-0.019320426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34094	8.63436	-0.70658
y	-6.78976	6.75222	-0.03754
z	-2.25922	2.01435	-0.24487
μ [Debye]			1.90318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34964096	Eh
Final Single Point Energy	-1906.36896139
Nuclear Repulsion	2028.20743967	Eh
Dispersion correction	-0.019320426	Eh

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