Terbufos_CONF508_gas

Title:	Terbufos_CONF508_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391625
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_CONF508_gas
S	1.611466	-1.513066	0.422481
S	-0.357929	0.348288	1.607895
S	-0.241244	1.426147	-1.613438
P	-1.360507	0.741409	-0.209840
O	-2.258975	-0.529865	-0.537661
O	-2.549260	1.667532	0.320200
C	3.198620	-1.378574	-0.499361
C	3.489143	-2.811757	-0.938614
C	3.045936	-0.481389	-1.720468
C	4.305010	-0.874569	0.419454
C	1.355609	0.159750	1.058764
C	-1.722099	-1.701432	-1.169057
C	-2.308285	3.036622	0.657118
C	-1.843672	-2.883552	-0.237830
C	-3.641006	3.704246	0.895304
H	3.597157	-3.480719	-0.084181
H	2.696550	-3.201794	-1.578862
H	4.419780	-2.841167	-1.508628
H	2.811817	0.549048	-1.454166
H	2.250428	-0.833422	-2.375700
H	3.978818	-0.467362	-2.289816
H	4.125507	0.149260	0.750931
H	4.404746	-1.504989	1.302924
H	5.261590	-0.876423	-0.108608
H	1.966280	0.351928	1.940908
H	1.567046	0.915677	0.301749
H	-2.300770	-1.852705	-2.080947
H	-0.680568	-1.542897	-1.457336
H	-1.682001	3.085725	1.552706
H	-1.766455	3.526147	-0.156325
H	-2.879072	-3.057099	0.053880
H	-1.478974	-3.780759	-0.738610
H	-1.247552	-2.737243	0.661723
H	-3.481845	4.747842	1.166536
H	-4.261125	3.679979	0.000159
H	-4.187553	3.225447	1.706965

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	1.840364
S1	C11	1.807936
S2	P4	2.112787
S2	C11	1.809227
S3	P4	1.921381
P4	O6	1.597429
P4	O5	1.590864
O5	C12	1.435084
O6	C13	1.430381
C7	C10	1.523923
C7	C8	1.526879
C7	C9	1.522943
C8	H18	1.091726
C8	H17	1.090986
C8	H16	1.090520
C9	H21	1.092988
C9	H19	1.089738
C9	H20	1.089077
C10	H22	1.091020
C10	H24	1.092656
C10	H23	1.089906
C11	H26	1.090506
C11	H25	1.089968
C12	H27	1.090544
C12	H28	1.092257
C12	C14	1.509759
C13	C15	1.509503
C13	H30	1.093117
C13	H29	1.093947
C14	H33	1.089018
C14	H31	1.089618
C14	H32	1.090305
C15	H34	1.089950
C15	H36	1.089383
C15	H35	1.089230

Total SCF energy

	Value	Units
Total Energy	-2042.18185376	Eh
Nuclear Repulsion	1714.57469968	Eh
Electronic Energy	-3756.75655345	Eh
One Electron Energy	-6224.01269400	Eh
Two Electron Energy	2467.25614056	Eh
Potential Energy	-4079.18910988	Eh
Kinetic Energy	2037.00725612	Eh
Virial Ratio	2.00254029
Dispersion correction	-0.017859163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.59890	-12.97265	0.62625
y	-6.53988	6.52461	-0.01527
z	-2.68469	2.93054	0.24584
μ [Debye]			1.71050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18185376	Eh
Final Single Point Energy	-2042.19971293
Nuclear Repulsion	1714.57469968	Eh
Dispersion correction	-0.017859163	Eh

Report data

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