Terbufos_CONF129_water

Title:	Terbufos_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391169
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_CONF129_water
S	2.109768	0.130725	-0.944411
S	-0.068076	-1.260581	0.735650
S	-1.769472	-0.506277	-2.110223
P	-1.496368	-0.093976	-0.250961
O	-2.732013	-0.269762	0.752940
O	-1.129416	1.442276	-0.044238
C	3.514317	0.153522	0.251699
C	4.491942	-0.968396	-0.068292
C	4.176474	1.507884	0.015466
C	3.027637	0.054693	1.688977
C	1.219917	-1.378762	-0.555557
C	-3.490618	-1.497858	0.810889
C	-0.799534	2.015752	1.239676
C	-4.790714	-1.362426	0.061507
C	0.185132	3.134692	1.024186
H	4.041147	-1.954521	0.049667
H	4.871277	-0.888484	-1.086531
H	5.344064	-0.921934	0.613274
H	5.053692	1.598186	0.658730
H	3.503882	2.333588	0.252688
H	4.511727	1.624620	-1.016497
H	2.293460	0.826428	1.922312
H	2.583114	-0.916293	1.908323
H	3.876364	0.179497	2.365788
H	0.745221	-1.727908	-1.472050
H	1.894700	-2.167127	-0.221684
H	-2.901238	-2.330511	0.420917
H	-3.664271	-1.687766	1.868832
H	-1.720376	2.378953	1.697136
H	-0.371797	1.255562	1.896741
H	-5.365798	-2.280867	0.180148
H	-5.391715	-0.540247	0.448450
H	-4.624018	-1.204422	-1.003074
H	-0.219532	3.908917	0.372082
H	0.416099	3.595429	1.984558
H	1.115556	2.764577	0.592727

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	1.844981
S1	C11	1.794880
S2	P4	2.091503
S2	C11	1.827596
S3	P4	1.923911
P4	O5	1.601729
P4	O6	1.592940
O5	C12	1.444666
O6	C13	1.444345
C7	C9	1.525960
C7	C10	1.520655
C7	C8	1.522119
C8	H16	1.090675
C8	H17	1.089537
C8	H18	1.092155
C9	H21	1.091315
C9	H20	1.091073
C9	H19	1.091538
C10	H23	1.090196
C10	H24	1.092697
C10	H22	1.090429
C11	H25	1.089586
C11	H26	1.090102
C12	H27	1.092135
C12	H28	1.088790
C12	C14	1.506707
C13	H30	1.092054
C13	H29	1.090474
C13	C15	1.505998
C14	H33	1.089076
C14	H31	1.090106
C14	H32	1.089452
C15	H34	1.090145
C15	H35	1.089926
C15	H36	1.090335

Solvation input


CPCM Dielectric	-0.02378564Eh
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	-2042.18856269	Eh
Nuclear Repulsion	1720.62481660	Eh
Electronic Energy	-3762.81337930	Eh
One Electron Energy	-6236.69313261	Eh
Two Electron Energy	2473.87975331	Eh
Potential Energy	-4079.16636085	Eh
Kinetic Energy	2036.97779816	Eh
Virial Ratio	2.00255809
Dispersion correction	-0.018415392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80572	-14.71138	1.09434
y	4.58891	-5.12625	-0.53734
z	12.26337	-9.71671	2.54666
μ [Debye]			7.17660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18856269	Eh
Final Single Point Energy	-2042.20697808
CPCM Dielectric	-0.02378564	Eh
Nuclear Repulsion	1720.6248166	Eh
Dispersion correction	-0.018415392	Eh

Report data

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