Terbufos_CONF80_gas

Title:	Terbufos_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391559
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_CONF80_gas
S	2.972322	-0.046735	0.997978
S	-0.009075	0.353916	1.134831
S	-0.627047	0.373451	-2.216810
P	-1.334649	0.679516	-0.458663
O	-2.565884	-0.235606	0.014332
O	-1.934706	2.147998	-0.298471
C	3.078746	-1.432588	-0.212918
C	1.796934	-2.254608	-0.248140
C	3.415284	-0.906279	-1.602402
C	4.231930	-2.279923	0.322383
C	1.581155	0.930235	0.426211
C	-2.666163	-1.631569	-0.296640
C	-2.539426	2.642631	0.902828
C	-2.259744	-2.493310	0.877129
C	-4.047923	2.566147	0.836847
H	0.968098	-1.697230	-0.684094
H	1.952876	-3.140938	-0.868622
H	1.504800	-2.583893	0.748795
H	3.561258	-1.744225	-2.288488
H	4.328361	-0.311708	-1.593961
H	2.610016	-0.298586	-2.016923
H	5.162576	-1.712789	0.371786
H	4.016082	-2.669147	1.318056
H	4.396609	-3.131080	-0.340845
H	1.754284	1.954322	0.750593
H	1.503237	0.925323	-0.661727
H	-3.711132	-1.799973	-0.558323
H	-2.065452	-1.858262	-1.181033
H	-2.154072	2.111066	1.777551
H	-2.211716	3.679068	0.987933
H	-2.846156	-2.259515	1.765225
H	-2.430139	-3.541872	0.631106
H	-1.204802	-2.372495	1.119356
H	-4.429998	3.085993	-0.040944
H	-4.398925	1.536717	0.809315
H	-4.472644	3.044591	1.719979

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	1.843416
S1	C11	1.793525
S2	C11	1.833880
S2	P4	2.098186
S3	P4	1.919754
P4	O6	1.594418
P4	O5	1.605339
O5	C12	1.433692
O6	C13	1.432992
C7	C9	1.523458
C7	C10	1.527860
C7	C8	1.523154
C8	H16	1.089814
C8	H17	1.093113
C8	H18	1.089794
C9	H20	1.089631
C9	H21	1.090676
C9	H19	1.092784
C10	H23	1.090619
C10	H22	1.090955
C10	H24	1.091540
C11	H25	1.088095
C11	H26	1.090736
C12	H28	1.092884
C12	H27	1.090320
C12	C14	1.511790
C13	H30	1.090339
C13	H29	1.093709
C13	C15	1.511875
C14	H33	1.089116
C14	H31	1.089612
C14	H32	1.090433
C15	H34	1.089375
C15	H35	1.087974
C15	H36	1.090513

Total SCF energy

	Value	Units
Total Energy	-2042.18010073	Eh
Nuclear Repulsion	1711.76248073	Eh
Electronic Energy	-3753.94258147	Eh
One Electron Energy	-6218.21671730	Eh
Two Electron Energy	2464.27413584	Eh
Potential Energy	-4079.17451641	Eh
Kinetic Energy	2036.99441567	Eh
Virial Ratio	2.00254575
Dispersion correction	-0.018592464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13441	-3.69159	-0.55718
y	-12.73669	12.33657	-0.40012
z	2.55726	-1.89806	0.65920
μ [Debye]			2.41818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18010073	Eh
Final Single Point Energy	-2042.1986932
Nuclear Repulsion	1711.76248073	Eh
Dispersion correction	-0.018592464	Eh

Report data

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