Terbufos_CONF228_gas

Title:	Terbufos_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391803
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_CONF228_gas
S	2.002802	-0.029669	-1.035934
S	-0.010333	-1.553578	0.771313
S	-1.658434	0.053884	-1.731427
P	-1.342149	-0.074161	0.162619
O	-2.607031	-0.443632	1.078864
O	-0.814356	1.235482	0.903913
C	3.407182	0.043512	0.148491
C	4.096081	1.360256	-0.209138
C	2.927275	0.086263	1.593243
C	4.365525	-1.119141	-0.074289
C	1.140511	-1.555097	-0.651215
C	-3.525946	-1.467029	0.675435
C	-1.190410	2.548975	0.460172
C	-4.790654	-0.857932	0.117707
C	-0.073473	3.183414	-0.333461
H	3.429413	2.212065	-0.065884
H	4.965942	1.505032	0.434469
H	4.440985	1.368735	-1.244181
H	2.179278	0.864092	1.742890
H	3.774006	0.287634	2.254740
H	2.483004	-0.856854	1.908041
H	5.229316	-1.024915	0.588708
H	3.902632	-2.082159	0.145494
H	4.728172	-1.144570	-1.101572
H	0.567560	-1.805109	-1.543321
H	1.831264	-2.376091	-0.457777
H	-3.065244	-2.134101	-0.058345
H	-3.732104	-2.055830	1.569750
H	-2.106270	2.509981	-0.134114
H	-1.406903	3.114890	1.366644
H	-5.508853	-1.645516	-0.112731
H	-5.253126	-0.182215	0.836839
H	-4.585968	-0.307165	-0.799260
H	0.850889	3.216282	0.242918
H	0.114794	2.631159	-1.252295
H	-0.346890	4.206558	-0.594823

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	1.838614
S1	C11	1.794014
S2	P4	2.081566
S2	C11	1.829762
S3	P4	1.924537
P4	O6	1.594756
P4	O5	1.604974
O5	C12	1.433353
O6	C13	1.436519
C7	C8	1.528494
C7	C9	1.522973
C7	C10	1.523094
C8	H17	1.091718
C8	H18	1.091029
C8	H16	1.091122
C9	H20	1.093198
C9	H19	1.089455
C9	H21	1.089011
C10	H23	1.090861
C10	H22	1.092968
C10	H24	1.089711
C11	H25	1.089326
C11	H26	1.090224
C12	H28	1.090407
C12	H27	1.093464
C12	C14	1.510479
C13	H29	1.092472
C13	H30	1.090330
C13	C15	1.509939
C14	H33	1.089068
C14	H31	1.090504
C14	H32	1.089782
C15	H35	1.088433
C15	H36	1.090821
C15	H34	1.089834

Total SCF energy

	Value	Units
Total Energy	-2042.17970380	Eh
Nuclear Repulsion	1737.27119565	Eh
Electronic Energy	-3779.45089945	Eh
One Electron Energy	-6269.70583554	Eh
Two Electron Energy	2490.25493609	Eh
Potential Energy	-4079.20260579	Eh
Kinetic Energy	2037.02290199	Eh
Virial Ratio	2.00253154
Dispersion correction	-0.018400356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64181	-12.32473	0.31708
y	6.39889	-6.45661	-0.05772
z	3.61548	-2.98508	0.63040
μ [Debye]			1.79960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1797038	Eh
Final Single Point Energy	-2042.19810416
Nuclear Repulsion	1737.27119565	Eh
Dispersion correction	-0.018400356	Eh

Report data

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