Terbufos_CONF235_water

Title:	Terbufos_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391094
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_CONF235_water
S	2.027708	-0.860485	-0.994068
S	0.482645	0.865049	1.051663
S	-1.259645	0.510062	-1.865977
P	-1.341660	0.761028	0.043719
O	-2.212566	-0.312255	0.856809
O	-2.008180	2.118897	0.569598
C	3.413630	-1.484311	0.052170
C	3.566170	-2.944490	-0.366890
C	4.690956	-0.714712	-0.255806
C	3.079964	-1.401372	1.534986
C	1.688594	0.769236	-0.324831
C	-2.339131	-1.689305	0.455769
C	-3.366277	2.451219	0.198589
C	-1.106358	-2.504595	0.761488
C	-3.619496	3.886397	0.579278
H	4.402956	-3.391799	0.173673
H	2.672085	-3.526249	-0.137739
H	3.773954	-3.043461	-1.434069
H	4.965797	-0.805390	-1.306914
H	5.516364	-1.106912	0.344005
H	4.597716	0.346640	-0.019672
H	3.874434	-1.882525	2.111335
H	3.013081	-0.370474	1.885689
H	2.141201	-1.904188	1.769649
H	2.594628	1.232707	0.066438
H	1.334183	1.398773	-1.138673
H	-3.199047	-2.061683	1.010531
H	-2.582853	-1.733151	-0.607698
H	-3.496044	2.305710	-0.876460
H	-4.055103	1.782619	0.717964
H	-1.311072	-3.548026	0.518470
H	-0.246023	-2.188028	0.170770
H	-0.841301	-2.453150	1.817650
H	-3.500759	4.044881	1.651107
H	-2.952802	4.565052	0.047806
H	-4.644309	4.147449	0.315641

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	1.794120
S1	C7	1.845143
S2	C11	1.832547
S2	P4	2.086830
S3	P4	1.927861
P4	O6	1.601439
P4	O5	1.603599
O5	C12	1.439833
O6	C13	1.446552
C7	C8	1.526762
C7	C10	1.522155
C7	C9	1.522726
C8	H16	1.092019
C8	H18	1.091714
C8	H17	1.091028
C9	H20	1.093111
C9	H21	1.091293
C9	H19	1.090224
C10	H22	1.093101
C10	H24	1.090489
C10	H23	1.090970
C11	H26	1.088238
C11	H25	1.090318
C12	H28	1.091918
C12	C14	1.509268
C12	H27	1.088982
C13	H29	1.092585
C13	C15	1.506247
C13	H30	1.091447
C14	H31	1.090740
C14	H33	1.090128
C14	H32	1.090568
C15	H34	1.089969
C15	H36	1.089906
C15	H35	1.089732

Solvation input


CPCM Dielectric	-0.01964031Eh
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	-2042.18623848	Eh
Nuclear Repulsion	1703.62460174	Eh
Electronic Energy	-3745.81084023	Eh
One Electron Energy	-6203.01665447	Eh
Two Electron Energy	2457.20581424	Eh
Potential Energy	-4079.14792149	Eh
Kinetic Energy	2036.96168301	Eh
Virial Ratio	2.00256488
Dispersion correction	-0.017484722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41519	-11.11238	0.30280
y	-9.46438	9.02737	-0.43701
z	6.35240	-5.25994	1.09246
μ [Debye]			3.08820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18623848	Eh
Final Single Point Energy	-2042.20372321
CPCM Dielectric	-0.01964031	Eh
Nuclear Repulsion	1703.62460174	Eh
Dispersion correction	-0.017484722	Eh

Report data

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