Terbufos_CONF394_water

Title:	Terbufos_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390976
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF394_water
S	1.659396	-1.139306	1.098150
S	0.396562	0.931187	-0.812896
S	-2.673689	0.882527	-1.922275
P	-1.601631	0.610111	-0.347831
O	-1.676332	-0.817632	0.370253
O	-1.957843	1.476329	0.947566
C	3.321982	-1.336375	0.321415
C	3.610952	-2.829706	0.440412
C	3.305549	-0.920448	-1.141786
C	4.361671	-0.538818	1.095820
C	1.236965	0.576428	0.778797
C	-1.492353	-2.019015	-0.404714
C	-2.501330	2.808264	0.853505
C	-1.550646	-3.197330	0.530261
C	-1.502962	3.825436	0.358456
H	4.600875	-3.040194	0.031059
H	3.607007	-3.163171	1.479565
H	2.886808	-3.427884	-0.114190
H	3.142069	0.151055	-1.265058
H	2.538744	-1.451513	-1.705549
H	4.274781	-1.146995	-1.592721
H	4.410569	-0.852227	2.138657
H	5.348660	-0.689087	0.651650
H	4.158852	0.533058	1.072311
H	0.610916	0.930030	1.596934
H	2.129064	1.202811	0.784252
H	-2.280009	-2.079274	-1.158605
H	-0.528272	-1.979437	-0.916453
H	-3.387821	2.789061	0.217001
H	-2.821479	3.043135	1.866870
H	-0.753332	-3.158657	1.271923
H	-2.509466	-3.255728	1.045566
H	-1.426822	-4.112992	-0.047703
H	-1.232554	3.664429	-0.684667
H	-1.951563	4.816448	0.432740
H	-0.593636	3.823793	0.959263

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	C7	1.845629
S1	C11	1.795599
S2	C11	1.834562
S2	P4	2.076572
S3	P4	1.924160
P4	O5	1.599898
P4	O6	1.598522
O5	C12	1.441438
O6	C13	1.441623
C7	C9	1.521257
C7	C8	1.525681
C7	C10	1.522089
C8	H17	1.091354
C8	H18	1.090773
C8	H16	1.091706
C9	H19	1.090890
C9	H21	1.092738
C9	H20	1.089885
C10	H24	1.091149
C10	H22	1.090012
C10	H23	1.092710
C11	H26	1.090058
C11	H25	1.089183
C12	H28	1.092198
C12	H27	1.091964
C12	C14	1.505325
C13	H30	1.088379
C13	C15	1.508791
C13	H29	1.091500
C14	H33	1.089868
C14	H31	1.089618
C14	H32	1.090085
C15	H34	1.089564
C15	H35	1.090351
C15	H36	1.089883

Solvation input


CPCM Dielectric	-0.02084262Eh
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	-2042.18973707	Eh
Nuclear Repulsion	1712.93873926	Eh
Electronic Energy	-3755.12847633	Eh
One Electron Energy	-6221.07566313	Eh
Two Electron Energy	2465.94718681	Eh
Potential Energy	-4079.16777974	Eh
Kinetic Energy	2036.97804267	Eh
Virial Ratio	2.00255854
Dispersion correction	-0.018088390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47210	-18.54858	1.92352
y	-7.49901	7.62807	0.12906
z	6.19859	-5.21852	0.98007
μ [Debye]			5.49707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18973707	Eh
Final Single Point Energy	-2042.20782546
CPCM Dielectric	-0.02084262	Eh
Nuclear Repulsion	1712.93873926	Eh
Dispersion correction	-0.018088390	Eh

Report data

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