Terbufos_CONF221_gas

Title:	Terbufos_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391809
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_CONF221_gas
S	2.092440	0.111480	-0.995472
S	0.070687	-1.640943	0.577922
S	-1.617599	0.103362	-1.825385
P	-1.286049	-0.145623	0.055005
O	-2.475202	-0.699542	0.968096
O	-0.851719	1.182753	0.843993
C	3.469142	0.075725	0.223596
C	4.164166	1.419129	0.003700
C	2.961208	-0.016587	1.656559
C	4.433702	-1.061617	-0.087959
C	1.244447	-1.461294	-0.807237
C	-3.775406	-0.096263	0.916617
C	-0.480943	2.409134	0.206223
C	-4.730963	-0.969969	0.138776
C	-1.668014	3.336825	0.090577
H	4.529179	1.523392	-1.018811
H	3.494729	2.254478	0.212990
H	5.020948	1.503703	0.674778
H	2.221512	0.754546	1.869135
H	3.797006	0.108467	2.349803
H	2.498106	-0.978634	1.869418
H	3.971759	-2.041047	0.043770
H	4.807909	-0.998258	-1.109422
H	5.289096	-1.022846	0.590658
H	0.696498	-1.614483	-1.736907
H	1.946561	-2.287941	-0.697462
H	-4.095579	0.019047	1.952515
H	-3.727749	0.903711	0.476422
H	0.297664	2.841027	0.835727
H	-0.044534	2.212732	-0.773630
H	-5.730605	-0.534598	0.163231
H	-4.421396	-1.055126	-0.902126
H	-4.788583	-1.969843	0.567928
H	-2.131507	3.517851	1.060480
H	-1.347161	4.298051	-0.312400
H	-2.416330	2.927200	-0.588136

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	1.839215
S1	C11	1.796703
S2	P4	2.085703
S2	C11	1.824459
S3	P4	1.925561
P4	O5	1.598326
P4	O6	1.604907
O5	C12	1.434268
O6	C13	1.431166
C7	C9	1.523122
C7	C8	1.528446
C7	C10	1.523479
C8	H16	1.090703
C8	H17	1.090759
C8	H18	1.091592
C9	H20	1.093062
C9	H19	1.089488
C9	H21	1.088718
C10	H22	1.090884
C10	H24	1.092576
C10	H23	1.089693
C11	H26	1.090119
C11	H25	1.089955
C12	H27	1.090363
C12	C14	1.510460
C12	H28	1.093614
C13	H29	1.090429
C13	H30	1.090476
C13	C15	1.511000
C14	H33	1.089605
C14	H32	1.089294
C14	H31	1.090610
C15	H35	1.090547
C15	H36	1.090147
C15	H34	1.090095

Total SCF energy

	Value	Units
Total Energy	-2042.17912906	Eh
Nuclear Repulsion	1730.98984115	Eh
Electronic Energy	-3773.16897020	Eh
One Electron Energy	-6257.01610440	Eh
Two Electron Energy	2483.84713420	Eh
Potential Energy	-4079.19507344	Eh
Kinetic Energy	2037.01594438	Eh
Virial Ratio	2.00253468
Dispersion correction	-0.018351625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.22165	-9.79981	0.42184
y	9.14493	-8.70424	0.44068
z	5.71801	-4.99196	0.72605
μ [Debye]			2.41043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17912906	Eh
Final Single Point Energy	-2042.19748068
Nuclear Repulsion	1730.98984115	Eh
Dispersion correction	-0.018351625	Eh

Report data

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