Terbufos_CONF660_water

Title:	Terbufos_CONF660_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390845
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_CONF660_water
S	2.849345	0.269614	-0.172024
S	0.022775	0.261743	-1.155538
S	-3.241080	0.255992	-1.547159
P	-1.838695	0.482515	-0.249537
O	-1.833983	-0.498000	1.017787
O	-1.809742	1.840814	0.594247
C	3.059479	-1.414439	0.554929
C	4.494556	-1.785954	0.195495
C	2.896425	-1.363823	2.066907
C	2.089980	-2.410338	-0.061772
C	1.154622	0.715236	0.220175
C	-1.869501	-1.926090	0.832010
C	-2.256079	3.097475	0.049479
C	-1.307088	-2.580106	2.067142
C	-1.323260	3.654485	-0.996357
H	5.214628	-1.081642	0.614356
H	4.723268	-2.772873	0.601629
H	4.643772	-1.828717	-0.884053
H	1.884524	-1.086520	2.366135
H	3.591570	-0.657936	2.521402
H	3.092927	-2.351905	2.489122
H	2.194366	-2.455536	-1.146103
H	2.289482	-3.407218	0.339921
H	1.052230	-2.169107	0.168409
H	0.830192	0.246784	1.147192
H	1.121652	1.794525	0.353675
H	-2.903276	-2.229513	0.659668
H	-1.285493	-2.208633	-0.047718
H	-3.264550	2.978365	-0.349476
H	-2.312449	3.761937	0.909016
H	-1.345169	-3.662708	1.945582
H	-0.266464	-2.298239	2.232651
H	-1.883738	-2.324069	2.955921
H	-1.654519	4.659565	-1.257676
H	-0.300587	3.725496	-0.626503
H	-1.325041	3.058695	-1.908673

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	1.846253
S1	C11	1.795685
S2	C11	1.838293
S2	P4	2.081982
S3	P4	1.924011
P4	O6	1.599308
P4	O5	1.602355
O5	C12	1.440561
O6	C13	1.440551
C7	C9	1.521587
C7	C8	1.525340
C7	C10	1.520547
C8	H17	1.091450
C8	H18	1.090650
C8	H16	1.090873
C9	H20	1.089986
C9	H19	1.091044
C9	H21	1.092330
C10	H22	1.090281
C10	H24	1.090000
C10	H23	1.093128
C11	H25	1.088146
C11	H26	1.088014
C12	H28	1.093077
C12	H27	1.091081
C12	C14	1.506518
C13	H29	1.091039
C13	H30	1.087884
C13	C15	1.508040
C14	H32	1.090752
C14	H33	1.089958
C14	H31	1.090071
C15	H35	1.089814
C15	H34	1.090049
C15	H36	1.089628

Solvation input


CPCM Dielectric	-0.02280136Eh
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	-2042.19010394	Eh
Nuclear Repulsion	1704.75535813	Eh
Electronic Energy	-3746.94546207	Eh
One Electron Energy	-6203.99295670	Eh
Two Electron Energy	2457.04749464	Eh
Potential Energy	-4079.15996358	Eh
Kinetic Energy	2036.96985965	Eh
Virial Ratio	2.00256275
Dispersion correction	-0.019119054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74465	-15.53680	1.20785
y	-10.30574	9.83951	-0.46623
z	12.71754	-11.02761	1.68993
μ [Debye]			5.41119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19010394	Eh
Final Single Point Energy	-2042.20922299
CPCM Dielectric	-0.02280136	Eh
Nuclear Repulsion	1704.75535813	Eh
Dispersion correction	-0.019119054	Eh

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