Terbufos_CONF483_water

Title:	Terbufos_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390934
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_CONF483_water
S	2.384706	-1.975489	0.206320
S	-0.026806	-0.435361	1.107244
S	-0.546617	1.657177	-1.549639
P	-1.297161	0.792965	0.001635
O	-2.577763	-0.067558	-0.425992
O	-1.745236	1.724102	1.223607
C	3.509785	-0.608732	-0.320191
C	3.153673	0.705196	0.359259
C	4.886861	-1.080879	0.136442
C	3.485230	-0.454846	-1.834126
C	0.747639	-1.400144	-0.249488
C	-3.315502	-0.883095	0.511647
C	-2.271697	3.054288	1.028935
C	-3.218758	-2.331833	0.108137
C	-3.629165	3.058341	0.370466
H	2.185037	1.086104	0.034254
H	3.134821	0.606698	1.444472
H	3.902895	1.457958	0.101645
H	4.934706	-1.205315	1.219223
H	5.634055	-0.337133	-0.145872
H	5.169365	-2.025733	-0.330872
H	3.752514	-1.384511	-2.336515
H	2.508160	-0.136957	-2.200661
H	4.204205	0.310552	-2.135548
H	0.775357	-0.792495	-1.154655
H	0.134649	-2.277210	-0.449169
H	-2.949551	-0.741049	1.530277
H	-4.346015	-0.530231	0.482607
H	-2.324842	3.475842	2.030865
H	-1.552902	3.640856	0.454045
H	-3.600822	-2.493460	-0.899761
H	-2.189886	-2.691110	0.152310
H	-3.813954	-2.936505	0.792617
H	-3.585772	2.721581	-0.665389
H	-4.341498	2.436672	0.913141
H	-4.012606	4.078939	0.366428

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	1.846900
S1	C11	1.794093
S2	C11	1.836108
S2	P4	2.084456
S3	P4	1.927856
P4	O5	1.601033
P4	O6	1.600313
O5	C12	1.445173
O6	C13	1.443764
C7	C10	1.521934
C7	C8	1.521471
C7	C9	1.525705
C8	H16	1.090401
C8	H18	1.092863
C8	H17	1.089837
C9	H19	1.090957
C9	H21	1.091302
C9	H20	1.091402
C10	H24	1.092527
C10	H23	1.090902
C10	H22	1.090006
C11	H25	1.090565
C11	H26	1.088519
C12	H27	1.091652
C12	H28	1.089639
C12	C14	1.506991
C13	H29	1.088300
C13	H30	1.091433
C13	C15	1.508747
C14	H32	1.090692
C14	H31	1.089933
C14	H33	1.090137
C15	H35	1.090132
C15	H34	1.090085
C15	H36	1.090258

Solvation input


CPCM Dielectric	-0.02002410Eh
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	-2042.18705548	Eh
Nuclear Repulsion	1697.65991594	Eh
Electronic Energy	-3739.84697142	Eh
One Electron Energy	-6190.57377193	Eh
Two Electron Energy	2450.72680051	Eh
Potential Energy	-4079.15213656	Eh
Kinetic Energy	2036.96508108	Eh
Virial Ratio	2.00256361
Dispersion correction	-0.018227645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91873	-5.89330	-0.97457
y	-0.48144	0.46424	-0.01720
z	-1.10555	1.85959	0.75404
μ [Debye]			3.13235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18705548	Eh
Final Single Point Energy	-2042.20528313
CPCM Dielectric	-0.0200241	Eh
Nuclear Repulsion	1697.65991594	Eh
Dispersion correction	-0.018227645	Eh

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