Terbufos_CONF237_water

Title:	Terbufos_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391092
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_CONF237_water
S	2.088755	0.032180	-0.970439
S	0.073651	-1.704686	0.608508
S	-1.580686	-0.063463	-1.886682
P	-1.273137	-0.233043	0.011312
O	-2.466554	-0.762677	0.934634
O	-0.836557	1.121960	0.748215
C	3.481952	0.068400	0.236956
C	4.043123	1.480360	0.093146
C	2.997054	-0.156717	1.660877
C	4.540199	-0.957378	-0.143984
C	1.311728	-1.568005	-0.727412
C	-3.724225	-0.061140	1.044643
C	-0.538049	2.357582	0.072542
C	-4.761961	-0.654543	0.124523
C	-1.759633	3.237804	-0.010587
H	4.378848	1.684089	-0.925194
H	3.306415	2.236586	0.368979
H	4.904141	1.597019	0.753874
H	2.198018	0.534565	1.929184
H	3.828293	-0.001540	2.353164
H	2.631914	-1.171904	1.814994
H	5.378330	-0.898747	0.554632
H	4.159487	-1.978883	-0.101792
H	4.925835	-0.779903	-1.147887
H	0.827520	-1.832193	-1.666581
H	2.047326	-2.343647	-0.512854
H	-4.021581	-0.167121	2.087187
H	-3.592332	1.005572	0.849877
H	0.248993	2.826415	0.662190
H	-0.133018	2.154331	-0.918561
H	-4.876933	-1.725680	0.291342
H	-5.723821	-0.181520	0.324015
H	-4.514399	-0.487859	-0.922855
H	-2.538187	2.781872	-0.622961
H	-2.171249	3.452784	0.975695
H	-1.486099	4.187114	-0.472561

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	1.843939
S1	C11	1.795390
S2	P4	2.082358
S2	C11	1.826526
S3	P4	1.930214
P4	O5	1.599150
P4	O6	1.603016
O5	C12	1.444297
O6	C13	1.439584
C7	C9	1.520972
C7	C8	1.526180
C7	C10	1.522243
C8	H17	1.091192
C8	H16	1.091436
C8	H18	1.091569
C9	H20	1.092840
C9	H19	1.090100
C9	H21	1.089809
C10	H23	1.090960
C10	H22	1.092687
C10	H24	1.089970
C11	H26	1.090303
C11	H25	1.089170
C12	H28	1.092339
C12	H27	1.089289
C12	C14	1.508524
C13	H29	1.089461
C13	H30	1.089792
C13	C15	1.507968
C14	H31	1.090129
C14	H33	1.089069
C14	H32	1.090286
C15	H36	1.090610
C15	H34	1.090423
C15	H35	1.090136

Solvation input


CPCM Dielectric	-0.02022765Eh
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	-2042.18538505	Eh
Nuclear Repulsion	1730.27019418	Eh
Electronic Energy	-3772.45557922	Eh
One Electron Energy	-6256.25524879	Eh
Two Electron Energy	2483.79966957	Eh
Potential Energy	-4079.16536428	Eh
Kinetic Energy	2036.97997923	Eh
Virial Ratio	2.00255545
Dispersion correction	-0.018400045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02585	-9.33090	0.69496
y	10.55651	-9.75494	0.80157
z	6.10920	-4.94192	1.16728
μ [Debye]			4.00930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18538505	Eh
Final Single Point Energy	-2042.20378509
CPCM Dielectric	-0.02022765	Eh
Nuclear Repulsion	1730.27019418	Eh
Dispersion correction	-0.018400045	Eh

Report data

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