Terbufos_CONF181_gas

Title:	Terbufos_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391832
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_CONF181_gas
S	2.448526	-1.444566	0.794363
S	-0.276177	-0.245321	1.272819
S	-1.125245	0.286374	-1.972427
P	-1.677810	0.430277	-0.129963
O	-3.085889	-0.231523	0.235871
O	-2.000871	1.883767	0.445808
C	3.197700	-0.244088	-0.384869
C	2.546190	1.128362	-0.282128
C	4.655685	-0.170393	0.064572
C	3.115215	-0.774695	-1.811154
C	0.712776	-1.473230	0.340124
C	-3.574935	-1.398848	-0.425969
C	-1.127421	2.996743	0.217293
C	-2.808701	-2.652355	-0.062055
C	-0.396023	3.384005	1.481705
H	3.098706	1.841321	-0.899480
H	1.518301	1.115672	-0.644670
H	2.544077	1.494387	0.744339
H	5.205503	0.510032	-0.588546
H	5.144376	-1.144708	0.014584
H	4.743143	0.202611	1.085877
H	2.085654	-0.841558	-2.165286
H	3.639100	-0.097152	-2.490008
H	3.572531	-1.760103	-1.896100
H	0.570628	-1.302549	-0.728138
H	0.338943	-2.466963	0.580125
H	-4.614135	-1.479228	-0.109836
H	-3.560851	-1.241293	-1.507110
H	-0.426756	2.773128	-0.591534
H	-1.766593	3.810060	-0.126911
H	-1.803895	-2.645566	-0.485186
H	-2.733869	-2.777192	1.017888
H	-3.322776	-3.523533	-0.469020
H	0.190938	4.284175	1.297724
H	-1.091973	3.597831	2.292152
H	0.284197	2.598520	1.807433

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	1.842009
S1	C11	1.794431
S2	P4	2.094948
S2	C11	1.831859
S3	P4	1.928914
P4	O6	1.596407
P4	O5	1.598280
O5	C12	1.428232
O6	C13	1.433126
C7	C8	1.522708
C7	C9	1.527465
C7	C10	1.524020
C8	H18	1.089777
C8	H16	1.093027
C8	H17	1.090025
C9	H21	1.090800
C9	H19	1.091715
C9	H20	1.091150
C10	H24	1.089671
C10	H22	1.090814
C10	H23	1.092869
C11	H26	1.088511
C11	H25	1.091110
C12	H27	1.089191
C12	H28	1.092652
C12	C14	1.513548
C13	H29	1.093223
C13	H30	1.090184
C13	C15	1.511176
C14	H32	1.089707
C14	H33	1.090342
C14	H31	1.090285
C15	H36	1.088937
C15	H34	1.090265
C15	H35	1.089446

Total SCF energy

	Value	Units
Total Energy	-2042.17958042	Eh
Nuclear Repulsion	1726.80701035	Eh
Electronic Energy	-3768.98659077	Eh
One Electron Energy	-6248.18175788	Eh
Two Electron Energy	2479.19516711	Eh
Potential Energy	-4079.18594880	Eh
Kinetic Energy	2037.00636839	Eh
Virial Ratio	2.00253962
Dispersion correction	-0.019397026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82643	-14.71828	0.10815
y	1.97223	-1.89183	0.08040
z	-3.21778	3.14008	-0.07770
μ [Debye]			0.39539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17958042	Eh
Final Single Point Energy	-2042.19897744
Nuclear Repulsion	1726.80701035	Eh
Dispersion correction	-0.019397026	Eh

Report data

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