Terbufos_CONF34_water

Title:	Terbufos_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391011
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_CONF34_water
S	2.154133	-0.240113	-1.048052
S	0.006324	-1.610681	0.732567
S	-1.610319	-0.075277	-1.838875
P	-1.213158	-0.066767	0.048039
O	-2.450023	-0.209234	1.056531
O	-0.524739	1.246905	0.635957
C	3.426116	-0.081084	0.279622
C	4.434378	0.903851	-0.307883
C	2.824046	0.500273	1.552061
C	4.102408	-1.413492	0.559775
C	1.200274	-1.707201	-0.650892
C	-3.479453	-1.200070	0.848686
C	-0.561636	2.518906	-0.042700
C	-4.722184	-0.561289	0.283682
C	-1.898970	3.200923	0.099095
H	4.914155	0.508934	-1.204167
H	3.969529	1.858585	-0.560946
H	5.213889	1.105056	0.429420
H	3.610026	0.633033	2.299643
H	2.065397	-0.152255	1.980898
H	2.371420	1.475128	1.368847
H	4.490062	-1.870795	-0.351197
H	4.942995	-1.256068	1.239423
H	3.432285	-2.124994	1.043861
H	0.646164	-1.956524	-1.555642
H	1.837637	-2.559650	-0.418328
H	-3.118705	-1.997730	0.194818
H	-3.670640	-1.639160	1.827389
H	0.228445	3.104409	0.424682
H	-0.298227	2.378759	-1.092057
H	-5.090085	0.235634	0.930827
H	-4.544792	-0.152117	-0.711474
H	-5.506398	-1.315352	0.204706
H	-1.844265	4.188403	-0.360316
H	-2.692620	2.647156	-0.403183
H	-2.173135	3.333802	1.145426

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	C11	1.794416
S1	C7	1.845521
S2	P4	2.083119
S2	C11	1.829970
S3	P4	1.928277
P4	O6	1.595400
P4	O5	1.602245
O5	C12	1.443843
O6	C13	1.442194
C7	C8	1.527040
C7	C9	1.523012
C7	C10	1.520252
C8	H18	1.091667
C8	H16	1.090628
C8	H17	1.091624
C9	H20	1.088688
C9	H19	1.092826
C9	H21	1.090312
C10	H22	1.090537
C10	H23	1.092378
C10	H24	1.090706
C11	H26	1.089489
C11	H25	1.089850
C12	C14	1.507200
C12	H28	1.089593
C12	H27	1.092677
C13	H29	1.088801
C13	C15	1.507884
C13	H30	1.090952
C14	H32	1.090516
C14	H33	1.090798
C14	H31	1.090520
C15	H36	1.089785
C15	H34	1.090490
C15	H35	1.090331

Solvation input


CPCM Dielectric	-0.01859152Eh
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	-2042.18618418	Eh
Nuclear Repulsion	1734.84899971	Eh
Electronic Energy	-3777.03518389	Eh
One Electron Energy	-6265.58738638	Eh
Two Electron Energy	2488.55220249	Eh
Potential Energy	-4079.16787515	Eh
Kinetic Energy	2036.98169096	Eh
Virial Ratio	2.00255500
Dispersion correction	-0.018365720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92092	-8.39910	0.52181
y	7.13664	-7.28112	-0.14448
z	6.24406	-5.23601	1.00805
μ [Debye]			2.90847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18618418	Eh
Final Single Point Energy	-2042.2045499
CPCM Dielectric	-0.01859152	Eh
Nuclear Repulsion	1734.84899971	Eh
Dispersion correction	-0.018365720	Eh

Report data

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