Terbufos_CONF111_gas

Title:	Terbufos_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391876
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_CONF111_gas
S	1.928509	-1.262195	-1.033265
S	0.976314	1.512523	0.009159
S	-1.608525	0.474791	-1.955739
P	-1.001168	0.847748	-0.168167
O	-1.204929	-0.343214	0.884266
O	-1.642010	2.086533	0.611856
C	3.066455	-1.469765	0.405178
C	2.286187	-1.423672	1.715272
C	3.663953	-2.861553	0.202243
C	4.172523	-0.425482	0.397675
C	1.775861	0.509926	-1.282501
C	-1.380228	-1.715571	0.509244
C	-2.979355	2.540033	0.378241
C	-2.844323	-2.082651	0.442686
C	-4.018631	1.642975	1.011411
H	2.963241	-1.582753	2.558657
H	1.787082	-0.467114	1.856483
H	1.528013	-2.206267	1.745031
H	4.262258	-2.912793	-0.707312
H	2.888943	-3.627312	0.139163
H	4.306093	-3.114847	1.048383
H	4.699113	-0.400276	-0.557460
H	3.795408	0.574229	0.616385
H	4.903107	-0.665916	1.173385
H	2.748354	0.976825	-1.435445
H	1.205967	0.622775	-2.206116
H	-0.884799	-1.919307	-0.440441
H	-0.866458	-2.292955	1.278079
H	-3.012598	3.538283	0.813003
H	-3.149794	2.633872	-0.696941
H	-3.355325	-1.867698	1.380838
H	-3.344612	-1.548973	-0.364293
H	-2.942822	-3.150568	0.244868
H	-4.066530	0.672582	0.519049
H	-3.814998	1.485006	2.069910
H	-5.001380	2.106851	0.921196

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	1.796060
S1	C7	1.845840
S2	C11	1.820127
S2	P4	2.093754
S3	P4	1.924420
P4	O6	1.598031
P4	O5	1.602350
O5	C12	1.433435
O6	C13	1.431338
C7	C9	1.528156
C7	C8	1.525545
C7	C10	1.521174
C8	H16	1.093164
C8	H18	1.090031
C8	H17	1.088140
C9	H21	1.091996
C9	H19	1.089901
C9	H20	1.091332
C10	H23	1.090629
C10	H24	1.092377
C10	H22	1.090970
C11	H25	1.089555
C11	H26	1.091136
C12	C14	1.510878
C12	H28	1.090156
C12	H27	1.090348
C13	H29	1.089324
C13	H30	1.092644
C13	C15	1.511857
C14	H31	1.089705
C14	H32	1.089182
C14	H33	1.090541
C15	H34	1.089209
C15	H35	1.089422
C15	H36	1.090466

Total SCF energy

	Value	Units
Total Energy	-2042.17880115	Eh
Nuclear Repulsion	1737.74892153	Eh
Electronic Energy	-3779.92772268	Eh
One Electron Energy	-6270.42367876	Eh
Two Electron Energy	2490.49595608	Eh
Potential Energy	-4079.19166326	Eh
Kinetic Energy	2037.01286211	Eh
Virial Ratio	2.00253604
Dispersion correction	-0.019144931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22421	-4.06856	0.15566
y	-13.12905	12.85040	-0.27865
z	10.98919	-10.18641	0.80278
μ [Debye]			2.19587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17880115	Eh
Final Single Point Energy	-2042.19794608
Nuclear Repulsion	1737.74892153	Eh
Dispersion correction	-0.019144931	Eh

Report data

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