Terbufos_CONF263_octanol

Title:	Terbufos_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391438
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_CONF263_octanol
S	1.994793	-1.024005	-0.964591
S	0.290484	0.966533	0.654099
S	-1.370946	1.044038	-2.321497
P	-1.397398	0.479754	-0.480122
O	-1.677448	-1.081006	-0.349933
O	-2.547776	1.102809	0.446507
C	3.284899	-1.504760	0.264650
C	3.462241	-3.003893	0.043298
C	4.585310	-0.771757	-0.035514
C	2.833544	-1.236601	1.692577
C	1.625425	0.685101	-0.563024
C	-1.326631	-1.920744	0.769807
C	-2.757111	2.525407	0.537536
C	-2.067752	-1.595941	2.043127
C	-4.208011	2.775617	0.857197
H	4.247639	-3.379666	0.702433
H	2.548735	-3.557708	0.266299
H	3.757769	-3.233593	-0.982236
H	4.482290	0.309775	0.068318
H	4.938855	-0.981516	-1.045138
H	5.362269	-1.087739	0.664892
H	2.735576	-0.170772	1.904100
H	1.880582	-1.717449	1.916354
H	3.579382	-1.631217	2.387802
H	2.499079	1.202001	-0.163978
H	1.348080	1.195232	-1.486408
H	-1.572997	-2.926802	0.432403
H	-0.246149	-1.878989	0.919362
H	-2.109664	2.923892	1.321343
H	-2.480705	3.004732	-0.404640
H	-1.839913	-2.371672	2.776013
H	-1.764694	-0.643014	2.476908
H	-3.147741	-1.586959	1.894691
H	-4.500025	2.305384	1.796749
H	-4.371336	3.849262	0.957038
H	-4.860731	2.408945	0.064420

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	1.794083
S1	C7	1.845679
S2	C11	1.828294
S2	P4	2.091018
S3	P4	1.926078
P4	O5	1.591021
P4	O6	1.603187
O5	C12	1.442931
O6	C13	1.440796
C7	C8	1.525728
C7	C10	1.521383
C7	C9	1.522649
C8	H16	1.092023
C8	H18	1.091705
C8	H17	1.091299
C9	H21	1.092739
C9	H19	1.091378
C9	H20	1.090107
C10	H24	1.093313
C10	H23	1.090609
C10	H22	1.091023
C11	H25	1.090731
C11	H26	1.090776
C12	H28	1.091582
C12	H27	1.089353
C12	C14	1.508675
C13	C15	1.506618
C13	H30	1.092634
C13	H29	1.091939
C14	H31	1.091234
C14	H33	1.090179
C14	H32	1.089991
C15	H35	1.090576
C15	H34	1.090481
C15	H36	1.090407

Solvation input


CPCM Dielectric	-0.02063209Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19910207	Eh
Nuclear Repulsion	1712.82214683	Eh
Electronic Energy	-3755.02124890	Eh
One Electron Energy	-6220.89583307	Eh
Two Electron Energy	2465.87458416	Eh
Potential Energy	-4079.14884508	Eh
Kinetic Energy	2036.94974301	Eh
Virial Ratio	2.00257707
Dispersion correction	-0.017916896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.37182	-10.14163	1.23019
y	-7.29446	7.24741	-0.04705
z	16.84804	-14.30016	2.54788
μ [Debye]			7.19257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19910207	Eh
Final Single Point Energy	-2042.21701897
CPCM Dielectric	-0.02063209	Eh
Nuclear Repulsion	1712.82214683	Eh
Dispersion correction	-0.017916896	Eh

Report data

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