Terbufos_CONF325_gas

Title:	Terbufos_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391722
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_CONF325_gas
S	1.791314	-1.555277	0.699980
S	-0.201495	0.402767	1.725644
S	-0.062641	2.155567	-1.189779
P	-1.001551	0.832330	-0.170812
O	-1.181731	-0.533455	-0.959819
O	-2.502656	1.173869	0.287097
C	3.147510	-1.387871	-0.532953
C	3.476640	-2.830950	-0.908609
C	2.666955	-0.624319	-1.760190
C	4.364794	-0.721227	0.094882
C	1.537440	0.141026	1.277436
C	-1.751245	-1.729660	-0.409661
C	-2.852164	2.455510	0.824277
C	-3.184311	-1.905906	-0.856640
C	-4.285535	2.757263	0.460936
H	2.611292	-3.342639	-1.332256
H	4.267848	-2.841796	-1.660717
H	3.823343	-3.403145	-0.047481
H	1.799401	-1.105717	-2.209831
H	3.462599	-0.583116	-2.508431
H	2.381807	0.402733	-1.532561
H	4.163293	0.311524	0.383048
H	4.699225	-1.261419	0.980646
H	5.190430	-0.698423	-0.620574
H	2.110426	0.344946	2.181249
H	1.815177	0.875955	0.519761
H	-1.121310	-2.542637	-0.769242
H	-1.672669	-1.726309	0.680197
H	-2.718522	2.428914	1.908441
H	-2.183241	3.220626	0.422479
H	-3.561079	-2.863139	-0.494282
H	-3.827831	-1.120744	-0.463175
H	-3.264999	-1.905896	-1.943204
H	-4.412549	2.815952	-0.619168
H	-4.965782	1.999816	0.849154
H	-4.575582	3.717576	0.887224

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	1.840493
S1	C11	1.809793
S2	P4	2.102655
S2	C11	1.814743
S3	P4	1.915934
P4	O6	1.606128
P4	O5	1.587566
O5	C12	1.434547
O6	C13	1.432942
C7	C10	1.523277
C7	C8	1.527063
C7	C9	1.523173
C8	H17	1.091693
C8	H16	1.090931
C8	H18	1.090482
C9	H20	1.092983
C9	H21	1.089936
C9	H19	1.089298
C10	H22	1.090971
C10	H24	1.092736
C10	H23	1.090059
C11	H26	1.091481
C11	H25	1.089392
C12	H28	1.092692
C12	C14	1.511467
C12	H27	1.089517
C13	H29	1.092694
C13	C15	1.509180
C13	H30	1.092841
C14	H31	1.090666
C14	H33	1.089556
C14	H32	1.088766
C15	H34	1.089129
C15	H36	1.089977
C15	H35	1.089576

Total SCF energy

	Value	Units
Total Energy	-2042.18004255	Eh
Nuclear Repulsion	1717.18092516	Eh
Electronic Energy	-3759.36096771	Eh
One Electron Energy	-6229.26408532	Eh
Two Electron Energy	2469.90311761	Eh
Potential Energy	-4079.18247834	Eh
Kinetic Energy	2037.00243579	Eh
Virial Ratio	2.00254178
Dispersion correction	-0.018077366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53494	-4.75975	-0.22481
y	-8.54297	8.13677	-0.40620
z	-4.71396	5.18410	0.47015
μ [Debye]			1.67946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18004255	Eh
Final Single Point Energy	-2042.19811992
Nuclear Repulsion	1717.18092516	Eh
Dispersion correction	-0.018077366	Eh

Report data

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