Terbufos_CONF43_gas

Title:	Terbufos_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391662
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_CONF43_gas
S	2.046898	0.155899	-0.981832
S	-0.198204	-1.062286	0.747080
S	-1.747872	0.127307	-2.029531
P	-1.737306	0.100181	-0.107870
O	-3.026189	-0.470141	0.642826
O	-1.698402	1.509823	0.637805
C	3.534778	-0.181840	0.050950
C	3.173178	-0.444945	1.506011
C	4.315761	-1.353385	-0.532985
C	4.355166	1.101240	-0.059559
C	0.963867	-1.237996	-0.647731
C	-3.878245	-1.452631	0.044848
C	-0.674664	2.473412	0.357960
C	-3.256011	-2.830437	-0.016432
C	0.214121	2.657548	1.564813
H	4.085826	-0.546747	2.098431
H	2.584561	0.368149	1.928632
H	2.605111	-1.366834	1.633054
H	3.740309	-2.280366	-0.514976
H	5.224026	-1.529911	0.048648
H	4.605252	-1.160528	-1.565391
H	4.596298	1.338590	-1.096747
H	3.824302	1.951728	0.369208
H	5.296591	0.985609	0.481055
H	0.382970	-1.417010	-1.552274
H	1.539192	-2.140186	-0.438955
H	-4.768758	-1.460433	0.672261
H	-4.172006	-1.120512	-0.953582
H	-0.084549	2.176834	-0.512603
H	-1.189967	3.399919	0.103404
H	-2.899734	-3.155404	0.960197
H	-4.004828	-3.545070	-0.359665
H	-2.421284	-2.864836	-0.715603
H	0.950684	3.435105	1.359380
H	-0.358485	2.957203	2.442142
H	0.749250	1.737526	1.795932

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	1.842415
S1	C11	1.796531
S2	P4	2.109764
S2	C11	1.823946
S3	P4	1.921881
P4	O5	1.596882
P4	O6	1.595191
O5	C12	1.431385
O6	C13	1.433477
C7	C8	1.522229
C7	C10	1.526939
C7	C9	1.524281
C8	H17	1.089128
C8	H16	1.092818
C8	H18	1.090284
C9	H21	1.089432
C9	H19	1.091221
C9	H20	1.092888
C10	H23	1.090407
C10	H22	1.090981
C10	H24	1.091749
C11	H26	1.090199
C11	H25	1.089810
C12	C14	1.513037
C12	H27	1.089367
C12	H28	1.092456
C13	C15	1.510079
C13	H30	1.090299
C13	H29	1.092737
C14	H31	1.089193
C14	H33	1.089400
C14	H32	1.090521
C15	H36	1.089137
C15	H35	1.089668
C15	H34	1.090561

Total SCF energy

	Value	Units
Total Energy	-2042.17942154	Eh
Nuclear Repulsion	1725.03565419	Eh
Electronic Energy	-3767.21507573	Eh
One Electron Energy	-6244.90071293	Eh
Two Electron Energy	2477.68563721	Eh
Potential Energy	-4079.18902138	Eh
Kinetic Energy	2037.00959984	Eh
Virial Ratio	2.00253795
Dispersion correction	-0.018636787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55236	-19.74076	0.81159
y	-2.41748	1.95790	-0.45958
z	7.40977	-6.74103	0.66875
μ [Debye]			2.91712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17942154	Eh
Final Single Point Energy	-2042.19805832
Nuclear Repulsion	1725.03565419	Eh
Dispersion correction	-0.018636787	Eh

Report data

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