Terbufos_CONF295_gas

Title:	Terbufos_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391748
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_CONF295_gas
S	2.349297	-1.536415	0.907540
S	-0.331986	-0.216169	1.255979
S	-0.994952	0.434728	-2.012354
P	-1.659749	0.497010	-0.203751
O	-3.067783	-0.204170	0.078160
O	-2.049668	1.933737	0.372228
C	3.230918	-0.350462	-0.191786
C	3.223703	-0.852491	-1.630134
C	2.631564	1.046841	-0.105918
C	4.655715	-0.349932	0.357919
C	0.649805	-1.465185	0.341041
C	-3.227009	-1.608765	0.267033
C	-1.292442	3.113233	0.076769
C	-3.078657	-2.412761	-1.006793
C	-0.385825	3.482625	1.228831
H	2.219354	-0.865047	-2.055710
H	3.823561	-0.188974	-2.257731
H	3.640243	-1.856690	-1.703474
H	3.251258	1.743861	-0.675777
H	2.583587	1.397564	0.924759
H	1.627948	1.087355	-0.529883
H	4.687776	0.001550	1.389711
H	5.103649	-1.344217	0.322149
H	5.278764	0.315977	-0.241964
H	0.587412	-1.248502	-0.726362
H	0.211962	-2.446637	0.515341
H	-2.528468	-1.956527	1.034938
H	-4.232689	-1.721753	0.670536
H	-0.722769	2.974067	-0.845599
H	-2.027986	3.896447	-0.106863
H	-3.740295	-2.041255	-1.788021
H	-2.061676	-2.392150	-1.395548
H	-3.341469	-3.451895	-0.805500
H	0.114027	4.426243	1.008278
H	-0.949552	3.610224	2.152318
H	0.381216	2.727621	1.396529

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	1.841808
S1	C11	1.792838
S2	P4	2.098187
S2	C11	1.833321
S3	P4	1.927921
P4	O6	1.596237
P4	O5	1.598026
O5	C12	1.426153
O6	C13	1.432445
C7	C10	1.527162
C7	C8	1.523460
C7	C9	1.522844
C8	H18	1.089633
C8	H16	1.090866
C8	H17	1.092686
C9	H20	1.089772
C9	H19	1.092976
C9	H21	1.090244
C10	H22	1.090487
C10	H24	1.091551
C10	H23	1.091113
C11	H26	1.088731
C11	H25	1.090960
C12	H27	1.094795
C12	H28	1.089483
C12	C14	1.513622
C13	H29	1.093004
C13	H30	1.090032
C13	C15	1.511837
C14	H32	1.088947
C14	H31	1.089082
C14	H33	1.090591
C15	H34	1.090372
C15	H35	1.089448
C15	H36	1.089268

Total SCF energy

	Value	Units
Total Energy	-2042.17837258	Eh
Nuclear Repulsion	1722.99257488	Eh
Electronic Energy	-3765.17094747	Eh
One Electron Energy	-6240.53553577	Eh
Two Electron Energy	2475.36458831	Eh
Potential Energy	-4079.18697358	Eh
Kinetic Energy	2037.00860099	Eh
Virial Ratio	2.00253792
Dispersion correction	-0.019180358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04312	-14.84509	0.19803
y	1.42328	-1.41474	0.00853
z	-2.91554	3.08053	0.16499
μ [Debye]			0.65552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17837258	Eh
Final Single Point Energy	-2042.19755294
Nuclear Repulsion	1722.99257488	Eh
Dispersion correction	-0.019180358	Eh

Report data

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