Terbufos_CONF576_water

Title:	Terbufos_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390878
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_CONF576_water
S	2.041448	-0.068597	1.123436
S	0.480493	-0.033870	-1.548755
S	-2.739169	-0.416956	-1.711648
P	-1.345000	0.459736	-0.709772
O	-1.267586	0.145110	0.857176
O	-1.315772	2.057429	-0.693577
C	3.411295	-1.225518	0.694508
C	4.669241	-0.451105	0.327152
C	3.640115	-2.013316	1.980709
C	3.007471	-2.165908	-0.430870
C	1.678618	0.774916	-0.417743
C	-1.424603	-1.196064	1.362490
C	-2.099634	2.874328	0.206793
C	-2.794142	-1.371450	1.967501
C	-3.588688	2.665318	0.080415
H	4.985025	0.206428	1.137068
H	5.484349	-1.149199	0.121944
H	4.534331	0.154929	-0.569992
H	2.754854	-2.581404	2.270276
H	3.916710	-1.362802	2.812182
H	4.456466	-2.722544	1.831666
H	3.795246	-2.907623	-0.583968
H	2.083396	-2.696639	-0.202499
H	2.873863	-1.642125	-1.378180
H	1.316572	1.773626	-0.179248
H	2.582720	0.909940	-1.011831
H	-1.249255	-1.926841	0.569805
H	-0.638758	-1.326892	2.103993
H	-1.763873	2.703776	1.230141
H	-1.834919	3.895270	-0.061674
H	-2.866887	-2.365732	2.408999
H	-2.976633	-0.642070	2.756868
H	-3.577829	-1.277857	1.216121
H	-4.091610	3.403282	0.706247
H	-3.930901	2.806800	-0.944184
H	-3.901348	1.677975	0.419418

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	1.843618
S1	C11	1.793988
S2	C11	1.835436
S2	P4	2.068807
S3	P4	1.927706
P4	O6	1.598042
P4	O5	1.600096
O5	C12	1.441785
O6	C13	1.446523
C7	C8	1.522200
C7	C10	1.521145
C7	C9	1.525548
C8	H17	1.092633
C8	H16	1.089969
C8	H18	1.091029
C9	H21	1.091626
C9	H20	1.091339
C9	H19	1.090990
C10	H22	1.092781
C10	H24	1.090686
C10	H23	1.089836
C11	H26	1.090217
C11	H25	1.088751
C12	C14	1.507460
C12	H28	1.088345
C12	H27	1.092306
C13	H29	1.090442
C13	H30	1.088334
C13	C15	1.508953
C14	H32	1.090137
C14	H31	1.090325
C14	H33	1.089723
C15	H35	1.089463
C15	H36	1.089736
C15	H34	1.090499

Solvation input


CPCM Dielectric	-0.02175660Eh
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	-2042.18657470	Eh
Nuclear Repulsion	1712.28045151	Eh
Electronic Energy	-3754.46702621	Eh
One Electron Energy	-6219.81659997	Eh
Two Electron Energy	2465.34957376	Eh
Potential Energy	-4079.15243089	Eh
Kinetic Energy	2036.96585619	Eh
Virial Ratio	2.00256299
Dispersion correction	-0.018294592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.37211	-10.72546	1.64665
y	-5.27459	5.66322	0.38863
z	14.69229	-12.96689	1.72540
μ [Debye]			6.14226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1865747	Eh
Final Single Point Energy	-2042.20486929
CPCM Dielectric	-0.0217566	Eh
Nuclear Repulsion	1712.28045151	Eh
Dispersion correction	-0.018294592	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License