Terbufos_CONF361_water

Title:	Terbufos_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390992
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_CONF361_water
S	2.230008	0.354707	-1.053641
S	0.184531	-1.787166	-0.103563
S	-1.624302	0.401041	-1.993056
P	-1.211453	-0.244737	-0.222010
O	-2.369794	-1.027330	0.557729
O	-0.751378	0.870085	0.832558
C	3.355666	0.074842	0.385993
C	3.995054	-1.303557	0.332377
C	4.423457	1.154051	0.226226
C	2.611423	0.278150	1.699826
C	1.397488	-1.207618	-1.339343
C	-3.658477	-0.408466	0.769996
C	-0.560463	2.261433	0.508669
C	-4.652989	-1.491356	1.094212
C	-1.837674	3.043921	0.680837
H	4.753805	-1.376031	1.115619
H	3.275186	-2.103197	0.511340
H	4.485625	-1.488626	-0.624679
H	5.105911	1.119543	1.078123
H	3.988223	2.155102	0.197042
H	5.010008	1.010289	-0.681815
H	2.178396	1.277401	1.760109
H	1.812425	-0.449396	1.831590
H	3.307858	0.166210	2.535257
H	0.886328	-1.101185	-2.296258
H	2.104737	-2.031070	-1.443174
H	-3.576519	0.310485	1.588057
H	-3.959135	0.132193	-0.130708
H	0.210777	2.611782	1.193942
H	-0.171578	2.356136	-0.505580
H	-5.632110	-1.038867	1.251769
H	-4.742219	-2.207671	0.277590
H	-4.383361	-2.028134	2.003613
H	-2.610436	2.708161	-0.011068
H	-2.221889	2.970341	1.698357
H	-1.641020	4.096500	0.473584

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	1.848777
S1	C11	1.793202
S2	P4	2.083720
S2	C11	1.826005
S3	P4	1.929787
P4	O5	1.600687
P4	O6	1.602065
O5	C12	1.445252
O6	C13	1.441250
C7	C9	1.526563
C7	C10	1.523610
C7	C8	1.520420
C8	H17	1.090716
C8	H16	1.092897
C8	H18	1.091268
C9	H19	1.092091
C9	H21	1.090526
C9	H20	1.091963
C10	H24	1.093388
C10	H22	1.090710
C10	H23	1.088615
C11	H26	1.090438
C11	H25	1.090091
C12	H27	1.092168
C12	C14	1.505597
C12	H28	1.092692
C13	H29	1.089566
C13	C15	1.507713
C13	H30	1.090367
C14	H33	1.089881
C14	H31	1.090068
C14	H32	1.089927
C15	H35	1.090129
C15	H36	1.090665
C15	H34	1.090242

Solvation input


CPCM Dielectric	-0.01924794Eh
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	-2042.18667996	Eh
Nuclear Repulsion	1730.52058462	Eh
Electronic Energy	-3772.70726458	Eh
One Electron Energy	-6256.64428597	Eh
Two Electron Energy	2483.93702139	Eh
Potential Energy	-4079.15460384	Eh
Kinetic Energy	2036.96792388	Eh
Virial Ratio	2.00256202
Dispersion correction	-0.018680640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22964	-7.71117	0.51846
y	7.36422	-6.88774	0.47648
z	12.79058	-11.37092	1.41966
μ [Debye]			4.02798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18667996	Eh
Final Single Point Energy	-2042.2053606
CPCM Dielectric	-0.01924794	Eh
Nuclear Repulsion	1730.52058462	Eh
Dispersion correction	-0.018680640	Eh

Report data

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