Terbufos_CONF590_water

Title:	Terbufos_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390874
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_CONF590_water
S	3.104655	-0.359899	-1.127680
S	0.592615	0.987517	-0.150738
S	-2.121692	-0.301153	-1.750658
P	-1.376369	0.323236	-0.085585
O	-1.335665	-0.746870	1.102667
O	-2.113968	1.556965	0.622782
C	3.413550	-1.251839	0.467451
C	4.764579	-1.929369	0.257886
C	3.506972	-0.256766	1.617193
C	2.342492	-2.295139	0.741335
C	1.322850	-0.264605	-1.280021
C	-2.376797	-1.731312	1.283367
C	-2.519425	2.727698	-0.117932
C	-3.687619	-1.125595	1.722287
C	-3.745764	3.306745	0.536801
H	5.544905	-1.212638	-0.005235
H	5.071531	-2.419307	1.184107
H	4.718815	-2.686242	-0.525459
H	3.764884	-0.782393	2.540170
H	2.562135	0.259897	1.782406
H	4.276733	0.493416	1.434409
H	2.634626	-2.884303	1.613413
H	1.375212	-1.846714	0.971080
H	2.216066	-2.982113	-0.096269
H	1.117887	0.037338	-2.305783
H	0.855245	-1.232848	-1.115579
H	-2.494635	-2.301015	0.359995
H	-1.985241	-2.402868	2.044925
H	-1.693677	3.440969	-0.113406
H	-2.727744	2.457192	-1.155236
H	-3.568286	-0.512347	2.615248
H	-4.145192	-0.520346	0.939250
H	-4.382440	-1.931013	1.961071
H	-4.579709	2.605521	0.507086
H	-3.557264	3.584478	1.573733
H	-4.044125	4.206748	-0.000687

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	1.790843
S1	C7	1.853488
S2	C11	1.837480
S2	P4	2.079041
S3	P4	1.928169
P4	O6	1.602474
P4	O5	1.599602
O5	C12	1.444207
O6	C13	1.443492
C7	C10	1.520083
C7	C8	1.525858
C7	C9	1.523419
C8	H18	1.090220
C8	H17	1.091854
C8	H16	1.091716
C9	H21	1.090282
C9	H19	1.093018
C9	H20	1.089474
C10	H22	1.092235
C10	H23	1.090641
C10	H24	1.090641
C11	H26	1.087745
C11	H25	1.088746
C12	H28	1.088244
C12	C14	1.509238
C12	H27	1.091358
C13	H29	1.091163
C13	H30	1.092048
C13	C15	1.505948
C14	H31	1.089813
C14	H33	1.090180
C14	H32	1.090342
C15	H34	1.089983
C15	H35	1.089906
C15	H36	1.089917

Solvation input


CPCM Dielectric	-0.01768358Eh
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	-2042.18649198	Eh
Nuclear Repulsion	1683.83146328	Eh
Electronic Energy	-3726.01795526	Eh
One Electron Energy	-6162.88975779	Eh
Two Electron Energy	2436.87180254	Eh
Potential Energy	-4079.15620072	Eh
Kinetic Energy	2036.96970875	Eh
Virial Ratio	2.00256105
Dispersion correction	-0.017232012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68748	-3.06886	-0.38138
y	-6.04245	5.64214	-0.40031
z	13.19778	-11.94876	1.24902
μ [Debye]			3.47190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18649198	Eh
Final Single Point Energy	-2042.20372399
CPCM Dielectric	-0.01768358	Eh
Nuclear Repulsion	1683.83146328	Eh
Dispersion correction	-0.017232012	Eh

Report data

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