Terbufos_CONF467_gas

Title:	Terbufos_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391639
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_CONF467_gas
S	2.837491	-1.503573	0.405008
S	-0.079638	-1.109265	1.202372
S	-1.119920	0.081780	-1.827746
P	-1.353282	0.103580	0.087717
O	-2.812079	-0.297165	0.622419
O	-1.160836	1.509447	0.818747
C	3.301564	0.095336	-0.381434
C	2.417634	1.238661	0.096420
C	4.740309	0.309641	0.084945
C	3.253663	-0.023175	-1.899886
C	1.117009	-1.744276	-0.037396
C	-3.452490	-1.489719	0.155634
C	-1.837636	2.686824	0.355524
C	-4.496261	-1.165909	-0.888197
C	-1.043772	3.893667	0.793779
H	2.351540	1.274712	1.182944
H	2.831420	2.188080	-0.254338
H	1.408292	1.166168	-0.305245
H	5.134518	1.227718	-0.354913
H	5.391680	-0.510403	-0.221052
H	4.800161	0.405755	1.169533
H	3.603923	0.905813	-2.356698
H	3.885768	-0.836089	-2.256449
H	2.239301	-0.191020	-2.264680
H	0.873737	-1.319986	-1.012506
H	0.956162	-2.818693	-0.097480
H	-2.715131	-2.193919	-0.241540
H	-3.901868	-1.953189	1.034113
H	-1.927515	2.659861	-0.733936
H	-2.844977	2.703727	0.777609
H	-5.233331	-0.461662	-0.503347
H	-4.038471	-0.740178	-1.779622
H	-5.021858	-2.076277	-1.177626
H	-0.045155	3.886578	0.357933
H	-1.548926	4.802207	0.465584
H	-0.946628	3.935778	1.878026

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	1.841294
S1	C11	1.792684
S2	P4	2.082215
S2	C11	1.836363
S3	P4	1.929749
P4	O6	1.596215
P4	O5	1.604553
O5	C12	1.431852
O6	C13	1.434869
C7	C9	1.527555
C7	C8	1.522126
C7	C10	1.523823
C8	H16	1.089129
C8	H17	1.093456
C8	H18	1.088743
C9	H21	1.090482
C9	H19	1.091669
C9	H20	1.091050
C10	H23	1.089735
C10	H24	1.090952
C10	H22	1.092876
C11	H26	1.088050
C11	H25	1.090891
C12	H27	1.094232
C12	H28	1.090170
C12	C14	1.511256
C13	H30	1.092327
C13	H29	1.093494
C13	C15	1.509555
C14	H32	1.088787
C14	H31	1.089654
C14	H33	1.090317
C15	H34	1.089609
C15	H36	1.089404
C15	H35	1.090109

Total SCF energy

	Value	Units
Total Energy	-2042.18090594	Eh
Nuclear Repulsion	1706.38338110	Eh
Electronic Energy	-3748.56428704	Eh
One Electron Energy	-6207.57992761	Eh
Two Electron Energy	2459.01564057	Eh
Potential Energy	-4079.19002987	Eh
Kinetic Energy	2037.00912393	Eh
Virial Ratio	2.00253891
Dispersion correction	-0.018184286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00671	-6.54957	-0.54286
y	11.35622	-10.91495	0.44127
z	-5.76465	5.70828	-0.05637
μ [Debye]			1.78397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18090594	Eh
Final Single Point Energy	-2042.19909023
Nuclear Repulsion	1706.3833811	Eh
Dispersion correction	-0.018184286	Eh

Report data

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