Terbufos_CONF301_gas

Title:	Terbufos_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391742
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_CONF301_gas
S	2.028185	-0.130064	1.235061
S	0.030508	-0.757708	-1.041632
S	-2.720740	0.889753	-1.687644
P	-1.617507	0.251939	-0.256606
O	-2.280149	-0.736465	0.816912
O	-1.019294	1.293100	0.796499
C	3.613617	-0.445366	0.355451
C	4.167571	-1.813322	0.735786
C	3.453638	-0.324848	-1.154224
C	4.540682	0.652939	0.872203
C	0.887396	-1.297581	0.486221
C	-3.369804	-1.597362	0.464654
C	-0.311746	2.452486	0.329515
C	-2.953560	-2.760154	-0.409733
C	-1.208734	3.668146	0.349371
H	4.302254	-1.900972	1.813419
H	3.515726	-2.626457	0.411916
H	5.136684	-1.973928	0.256876
H	2.839126	-1.123137	-1.572046
H	4.433125	-0.392302	-1.634472
H	3.000088	0.624633	-1.435710
H	4.175828	1.643840	0.600304
H	4.646317	0.614910	1.957402
H	5.534685	0.530651	0.437794
H	1.397090	-2.226116	0.229192
H	0.141608	-1.550562	1.238054
H	-3.760641	-1.950656	1.418246
H	-4.150784	-1.011700	-0.025338
H	0.539837	2.565920	0.998656
H	0.090311	2.279882	-0.673269
H	-2.634107	-2.429423	-1.397027
H	-2.143609	-3.333827	0.040628
H	-3.804260	-3.429171	-0.542937
H	-0.634488	4.549282	0.060908
H	-2.036554	3.558622	-0.349771
H	-1.614470	3.843093	1.345421

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	C11	1.795900
S1	C7	1.840305
S2	P4	2.086050
S2	C11	1.833045
S3	P4	1.916194
P4	O6	1.597155
P4	O5	1.602647
O5	C12	1.432682
O6	C13	1.436271
C7	C8	1.524081
C7	C10	1.527336
C7	C9	1.522904
C8	H17	1.091321
C8	H16	1.089548
C8	H18	1.092854
C9	H20	1.092970
C9	H21	1.089246
C9	H19	1.090626
C10	H23	1.090991
C10	H22	1.090382
C10	H24	1.091654
C11	H26	1.088785
C11	H25	1.089967
C12	H28	1.092255
C12	H27	1.089453
C12	C14	1.513241
C13	C15	1.510897
C13	H30	1.094083
C13	H29	1.088949
C14	H31	1.089120
C14	H33	1.090421
C14	H32	1.089930
C15	H36	1.089653
C15	H34	1.090582
C15	H35	1.089073

Total SCF energy

	Value	Units
Total Energy	-2042.18105889	Eh
Nuclear Repulsion	1714.17999527	Eh
Electronic Energy	-3756.36105416	Eh
One Electron Energy	-6223.13463319	Eh
Two Electron Energy	2466.77357903	Eh
Potential Energy	-4079.18753361	Eh
Kinetic Energy	2037.00647472	Eh
Virial Ratio	2.00254029
Dispersion correction	-0.018014184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.15539	-18.09695	1.05844
y	-3.42478	2.74589	-0.67890
z	3.43826	-2.97448	0.46378
μ [Debye]			3.40666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18105889	Eh
Final Single Point Energy	-2042.19907308
Nuclear Repulsion	1714.17999527	Eh
Dispersion correction	-0.018014184	Eh

Report data

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