Phenthoate_CONF236_water

Title:	Phenthoate_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381504
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_CONF236_water
S	0.298854	1.236780	-0.091907
S	1.832842	-1.150045	-2.014185
P	2.013494	0.168276	-0.626491
O	-0.341618	-1.464515	0.872822
O	2.618706	-0.502950	0.696219
O	2.935824	1.445022	-0.928962
O	-1.600861	-2.148392	-0.840698
C	-1.027754	0.152547	-0.726885
C	-2.335043	0.798799	-0.329091
C	-1.004743	-1.285754	-0.243310
C	-3.200517	1.263418	-1.312087
C	-2.683277	0.933934	1.013748
C	-4.405924	1.855539	-0.958834
C	-3.886563	1.526476	1.363627
C	-4.750657	1.988133	0.378545
C	-0.286167	-2.796625	1.423518
C	0.417881	-2.719734	2.752559
C	2.729604	0.226760	1.927197
C	4.329154	1.255906	-1.221032
H	-0.952584	0.126143	-1.813887
H	-2.931338	1.163925	-2.356246
H	-2.018280	0.580974	1.792494
H	-5.073556	2.214771	-1.730675
H	-4.149170	1.628405	2.408247
H	-5.688733	2.451860	0.654278
H	-1.299793	-3.182615	1.541275
H	0.250102	-3.443600	0.726731
H	-0.105742	-2.062086	3.446986
H	0.442780	-3.716036	3.193591
H	1.447047	-2.376516	2.650268
H	3.174291	1.211718	1.779287
H	3.376447	-0.355153	2.578261
H	1.752879	0.337352	2.397655
H	4.719519	2.227153	-1.510781
H	4.463934	0.555198	-2.045473
H	4.870710	0.896669	-0.346505

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	P3	2.089850
S1	C8	1.827196
S2	P3	1.922576
P3	O5	1.601995
P3	O6	1.603827
O4	C10	1.310512
O4	C16	1.442518
O5	C18	1.435299
O6	C19	1.436119
O7	C10	1.206803
C8	C10	1.517592
C8	H20	1.089918
C8	C9	1.511584
C9	C12	1.393824
C9	C11	1.389675
C11	H21	1.082878
C11	C13	1.388669
C12	C14	1.386152
C12	H22	1.083165
C13	C15	1.387445
C13	H23	1.081905
C14	C15	1.389306
C14	H24	1.081935
C15	H25	1.082154
C16	H26	1.091005
C16	H27	1.091638
C16	C17	1.505970
C17	H28	1.090372
C17	H29	1.089838
C17	H30	1.089699
C18	H33	1.089749
C18	H31	1.090764
C18	H32	1.086698
C19	H36	1.089556
C19	H35	1.090349
C19	H34	1.086122

Solvation input


CPCM Dielectric	-0.03606947Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36078750	Eh
Nuclear Repulsion	2029.98317543	Eh
Electronic Energy	-3936.34396292	Eh
One Electron Energy	-6661.02657052	Eh
Two Electron Energy	2724.68260760	Eh
Potential Energy	-3807.31932298	Eh
Kinetic Energy	1900.95853548	Eh
Virial Ratio	2.00284186
Dispersion correction	-0.019162312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45397	0.49764	0.95161
y	-1.91743	3.27649	1.35905
z	14.46372	-11.95298	2.51074
μ [Debye]			7.64926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3607875	Eh
Final Single Point Energy	-1906.37994981
CPCM Dielectric	-0.03606947	Eh
Nuclear Repulsion	2029.98317543	Eh
Dispersion correction	-0.019162312	Eh

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