Terbufos_CONF338_water

Title:	Terbufos_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391012
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_CONF338_water
S	2.175639	0.305358	1.047567
S	0.106426	-1.068404	-0.784839
S	-2.498009	0.373687	-2.208202
P	-1.437366	0.302000	-0.602300
O	-2.226715	-0.044806	0.754458
O	-0.674006	1.635284	-0.164810
C	3.736682	-0.527050	0.528729
C	3.606880	-1.132671	-0.861259
C	4.764574	0.600083	0.514367
C	4.140205	-1.586959	1.544309
C	0.930020	-0.970343	0.856018
C	-3.348242	-0.948310	0.793481
C	-1.262544	2.943847	-0.325137
C	-2.952351	-2.396144	0.634976
C	-2.404147	3.205169	0.626910
H	2.908891	-1.971060	-0.884251
H	3.281021	-0.395750	-1.595177
H	4.577664	-1.520333	-1.179356
H	4.859220	1.077357	1.491584
H	4.511849	1.368415	-0.217882
H	5.743711	0.195712	0.250599
H	3.405820	-2.391063	1.616346
H	5.087315	-2.043179	1.246455
H	4.271384	-1.157770	2.537639
H	1.355502	-1.960499	1.021057
H	0.170927	-0.833018	1.624708
H	-3.804014	-0.778411	1.767221
H	-4.071259	-0.655043	0.029954
H	-0.440854	3.634015	-0.142777
H	-1.580610	3.067879	-1.362078
H	-2.192079	-2.689916	1.359328
H	-3.833660	-3.015976	0.804479
H	-2.582566	-2.616720	-0.366049
H	-3.282206	2.602001	0.397855
H	-2.114117	3.026018	1.662033
H	-2.695543	4.251892	0.539455

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	1.793229
S1	C7	1.843624
S2	C11	1.838569
S2	P4	2.072347
S3	P4	1.925883
P4	O5	1.607526
P4	O6	1.597424
O5	C12	1.440717
O6	C13	1.443752
C7	C9	1.525515
C7	C8	1.521740
C7	C10	1.522380
C8	H18	1.092652
C8	H16	1.091152
C8	H17	1.089896
C9	H21	1.091695
C9	H20	1.091051
C9	H19	1.091651
C10	H23	1.092644
C10	H24	1.090007
C10	H22	1.091372
C11	H26	1.089020
C11	H25	1.090267
C12	H27	1.088468
C12	H28	1.091665
C12	C14	1.509330
C13	H30	1.091694
C13	H29	1.088467
C13	C15	1.509285
C14	H33	1.089700
C14	H31	1.090413
C14	H32	1.090701
C15	H34	1.089617
C15	H35	1.089813
C15	H36	1.090041

Solvation input


CPCM Dielectric	-0.02212866Eh
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	-2042.18705883	Eh
Nuclear Repulsion	1699.05928561	Eh
Electronic Energy	-3741.24634445	Eh
One Electron Energy	-6193.71685103	Eh
Two Electron Energy	2452.47050658	Eh
Potential Energy	-4079.14511561	Eh
Kinetic Energy	2036.95805678	Eh
Virial Ratio	2.00256706
Dispersion correction	-0.017481741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82576	-13.20355	0.62220
y	-3.49975	2.87282	-0.62694
z	11.14131	-9.40830	1.73300
μ [Debye]			4.94410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18705883	Eh
Final Single Point Energy	-2042.20454057
CPCM Dielectric	-0.02212866	Eh
Nuclear Repulsion	1699.05928561	Eh
Dispersion correction	-0.017481741	Eh

Report data

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