Terbufos_CONF45_water

Title:	Terbufos_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390945
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_CONF45_water
S	2.009630	0.273051	-0.934279
S	-0.111004	-1.609235	0.305993
S	-1.682784	0.580521	-1.772737
P	-1.348785	0.047916	0.051158
O	-2.604986	-0.356927	0.958817
O	-0.723913	1.173530	1.000161
C	3.395930	-0.030109	0.242300
C	2.896542	-0.564512	1.576028
C	4.411443	-0.982403	-0.373535
C	4.016001	1.350652	0.435829
C	1.123676	-1.285117	-1.007537
C	-3.327534	-1.602714	0.891289
C	-0.563868	2.549091	0.606893
C	-3.963051	-1.884591	-0.447366
C	-1.837560	3.332084	0.805456
H	2.504428	-1.577861	1.494083
H	3.729856	-0.596412	2.282039
H	2.117174	0.068790	1.999251
H	4.815271	-0.587474	-1.306120
H	3.981482	-1.964251	-0.577835
H	5.244155	-1.131495	0.318240
H	3.312753	2.045652	0.897085
H	4.883656	1.267943	1.093140
H	4.356040	1.782232	-0.506728
H	0.610251	-1.314330	-1.966891
H	1.803264	-2.136985	-0.973749
H	-2.664029	-2.419238	1.184256
H	-4.090674	-1.510221	1.662311
H	0.236239	2.930337	1.240432
H	-0.222974	2.600430	-0.427733
H	-4.598075	-1.062045	-0.774179
H	-3.226839	-2.086229	-1.223671
H	-4.589165	-2.771320	-0.344835
H	-1.657285	4.378857	0.558418
H	-2.636752	2.970357	0.157714
H	-2.179419	3.286571	1.839385

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	1.843386
S1	C11	1.793926
S2	P4	2.084033
S2	C11	1.831624
S3	P4	1.929201
P4	O6	1.599399
P4	O5	1.601806
O5	C12	1.441742
O6	C13	1.439598
C7	C10	1.525923
C7	C8	1.521120
C7	C9	1.522295
C8	H18	1.089772
C8	H17	1.092649
C8	H16	1.089653
C9	H19	1.090303
C9	H21	1.092790
C9	H20	1.091160
C10	H22	1.091027
C10	H24	1.091009
C10	H23	1.091661
C11	H26	1.090257
C11	H25	1.088494
C12	H27	1.092145
C12	H28	1.088767
C12	C14	1.508421
C13	H29	1.089445
C13	C15	1.508243
C13	H30	1.090548
C14	H32	1.088722
C14	H31	1.089332
C14	H33	1.090330
C15	H36	1.089930
C15	H34	1.090532
C15	H35	1.090470

Solvation input


CPCM Dielectric	-0.02000007Eh
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	-2042.18266665	Eh
Nuclear Repulsion	1738.01522791	Eh
Electronic Energy	-3780.19789456	Eh
One Electron Energy	-6271.92854553	Eh
Two Electron Energy	2491.73065097	Eh
Potential Energy	-4079.16803419	Eh
Kinetic Energy	2036.98536755	Eh
Virial Ratio	2.00255147
Dispersion correction	-0.017991657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.31032	-11.38367	0.92664
y	1.82780	-2.65612	-0.82832
z	6.56628	-5.52364	1.04263
μ [Debye]			4.12357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18266665	Eh
Final Single Point Energy	-2042.2006583
CPCM Dielectric	-0.02000007	Eh
Nuclear Repulsion	1738.01522791	Eh
Dispersion correction	-0.017991657	Eh

Report data

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