Terbufos_CONF360_gas

Title:	Terbufos_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391700
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_CONF360_gas
S	1.522951	-1.153432	0.835820
S	-0.068457	1.262794	1.495432
S	-0.623333	0.907725	-1.855535
P	-1.335535	0.698267	-0.079954
O	-1.853661	-0.753314	0.325679
O	-2.621589	1.573687	0.301121
C	2.965428	-1.546467	-0.237948
C	2.740361	-1.059278	-1.663492
C	4.242620	-0.955787	0.346739
C	3.035319	-3.071903	-0.215433
C	1.506826	0.654739	0.841978
C	-1.756863	-1.894495	-0.534786
C	-2.923348	2.812990	-0.350307
C	-1.857453	-3.134223	0.319539
C	-2.008387	3.942289	0.067144
H	1.820857	-1.464923	-2.083163
H	2.674742	0.026588	-1.728576
H	3.574645	-1.369802	-2.297552
H	4.401821	-1.291398	1.371401
H	4.224730	0.135077	0.346486
H	5.106534	-1.261533	-0.248594
H	3.192784	-3.453171	0.794168
H	2.122711	-3.520597	-0.610783
H	3.867372	-3.411694	-0.835437
H	2.270900	1.064369	1.503241
H	1.646902	1.057928	-0.161231
H	-2.562304	-1.853951	-1.271641
H	-0.807878	-1.875150	-1.072637
H	-2.888980	2.672618	-1.433060
H	-3.954370	3.026251	-0.070228
H	-2.796330	-3.169355	0.871174
H	-1.809298	-4.017998	-0.317305
H	-1.034078	-3.182081	1.031056
H	-1.995397	4.069656	1.149057
H	-0.986754	3.778205	-0.273455
H	-2.362366	4.872464	-0.378604

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	1.808253
S1	C7	1.840705
S2	C11	1.810594
S2	P4	2.099052
S3	P4	1.924524
P4	O5	1.593763
P4	O6	1.601722
O5	C12	1.432503
O6	C13	1.432232
C7	C10	1.527202
C7	C9	1.523805
C7	C8	1.523215
C8	H17	1.089792
C8	H18	1.092926
C8	H16	1.089109
C9	H21	1.092817
C9	H20	1.091011
C9	H19	1.089914
C10	H22	1.090621
C10	H23	1.091092
C10	H24	1.091868
C11	H25	1.090355
C11	H26	1.090234
C12	H28	1.090977
C12	H27	1.092398
C12	C14	1.508945
C13	H30	1.089464
C13	H29	1.092355
C13	C15	1.512195
C14	H31	1.089507
C14	H33	1.089263
C14	H32	1.090389
C15	H34	1.089462
C15	H36	1.090513
C15	H35	1.089342

Total SCF energy

	Value	Units
Total Energy	-2042.17967040	Eh
Nuclear Repulsion	1735.23500509	Eh
Electronic Energy	-3777.41467549	Eh
One Electron Energy	-6265.49506196	Eh
Two Electron Energy	2488.08038647	Eh
Potential Energy	-4079.18657130	Eh
Kinetic Energy	2037.00690090	Eh
Virial Ratio	2.00253940
Dispersion correction	-0.018354802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03370	-13.56382	0.46987
y	-9.70101	9.62102	-0.07999
z	-5.28935	5.08664	-0.20271
μ [Debye]			1.31652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1796704	Eh
Final Single Point Energy	-2042.1980252
Nuclear Repulsion	1735.23500509	Eh
Dispersion correction	-0.018354802	Eh

Report data

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