Terbufos_CONF374_water

Title:	Terbufos_CONF374_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390989
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_CONF374_water
S	1.704677	-1.081138	1.253396
S	0.462400	1.034275	-0.658327
S	-2.531712	0.946364	-1.955436
P	-1.549323	0.632460	-0.329593
O	-1.626293	-0.826081	0.319678
O	-1.992060	1.432250	0.982189
C	3.169765	-1.375368	0.163773
C	3.869954	-2.569244	0.807926
C	2.725457	-1.740475	-1.247390
C	4.102191	-0.174185	0.145241
C	1.222460	0.621761	0.960789
C	-1.346298	-1.986299	-0.488544
C	-2.557083	2.756630	0.913247
C	-1.439599	-3.206023	0.389369
C	-1.546011	3.816414	0.549337
H	4.722953	-2.864780	0.193244
H	4.240849	-2.331588	1.805359
H	3.209290	-3.435246	0.885855
H	2.188159	-0.925007	-1.730213
H	2.077447	-2.617733	-1.246503
H	3.600993	-1.970147	-1.860216
H	4.380741	0.140523	1.151480
H	5.018024	-0.439231	-0.388038
H	3.670711	0.681612	-0.376229
H	0.531062	0.890621	1.759388
H	2.072654	1.295401	1.058012
H	-2.070712	-2.035135	-1.304464
H	-0.347037	-1.898727	-0.921186
H	-3.391456	2.754645	0.209516
H	-2.959804	2.933015	1.908799
H	-0.696052	-3.179194	1.185698
H	-2.430507	-3.307983	0.832274
H	-1.252160	-4.092405	-0.216515
H	-2.020314	4.793842	0.642166
H	-0.684515	3.797595	1.216853
H	-1.194009	3.717770	-0.477212

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	1.793883
S1	C7	1.849414
S2	C11	1.835591
S2	P4	2.077631
S3	P4	1.925354
P4	O5	1.598380
P4	O6	1.598891
O5	C12	1.441432
O6	C13	1.441522
C7	C9	1.523842
C7	C8	1.526610
C7	C10	1.520724
C8	H16	1.092146
C8	H17	1.090374
C8	H18	1.092021
C9	H20	1.090642
C9	H21	1.093100
C9	H19	1.089401
C10	H23	1.092422
C10	H24	1.091098
C10	H22	1.090481
C11	H26	1.089070
C11	H25	1.089990
C12	H28	1.092415
C12	H27	1.092193
C12	C14	1.505710
C13	H30	1.088310
C13	C15	1.509251
C13	H29	1.091522
C14	H33	1.089909
C14	H31	1.089827
C14	H32	1.090165
C15	H36	1.089697
C15	H34	1.090388
C15	H35	1.090003

Solvation input


CPCM Dielectric	-0.01985750Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18834948	Eh
Nuclear Repulsion	1722.62894169	Eh
Electronic Energy	-3764.81729118	Eh
One Electron Energy	-6240.38292298	Eh
Two Electron Energy	2475.56563180	Eh
Potential Energy	-4079.15937153	Eh
Kinetic Energy	2036.97102205	Eh
Virial Ratio	2.00256132
Dispersion correction	-0.018804568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87011	-17.16435	1.70576
y	-8.41102	8.47355	0.06253
z	4.56196	-3.64469	0.91727
μ [Debye]			4.92540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18834948	Eh
Final Single Point Energy	-2042.20715405
CPCM Dielectric	-0.0198575	Eh
Nuclear Repulsion	1722.62894169	Eh
Dispersion correction	-0.018804568	Eh

Report data

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