Terbufos_CONF12_water

Title:	Terbufos_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391172
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_CONF12_water
S	1.963164	-0.090119	-0.973361
S	-0.177169	-1.501411	0.771148
S	-1.669168	0.216045	-1.772071
P	-1.375517	0.072182	0.130040
O	-2.691823	-0.125528	1.026719
O	-0.696992	1.321910	0.861054
C	3.398022	-0.127582	0.180533
C	4.085169	1.214762	-0.055739
C	2.949629	-0.232674	1.630037
C	4.336157	-1.269847	-0.181696
C	1.033003	-1.577558	-0.603675
C	-3.877593	-0.787332	0.545232
C	-1.117130	2.669405	0.543290
C	-3.714877	-2.283256	0.437361
C	-0.099129	3.349755	-0.336262
H	4.984555	1.275322	0.560015
H	4.389099	1.341389	-1.096552
H	3.439026	2.051439	0.215662
H	3.817570	-0.120745	2.284339
H	2.499426	-1.199848	1.852648
H	2.228784	0.543891	1.886417
H	4.686992	-1.187196	-1.210167
H	5.209384	-1.255688	0.474597
H	3.860817	-2.244524	-0.062593
H	0.489582	-1.846882	-1.508095
H	1.687570	-2.413678	-0.355892
H	-4.647935	-0.532783	1.271047
H	-4.165830	-0.356145	-0.414880
H	-2.100614	2.666326	0.068121
H	-1.218291	3.180642	1.500115
H	-4.678493	-2.721511	0.176239
H	-3.003452	-2.563851	-0.339189
H	-3.392830	-2.723079	1.381037
H	-0.006041	2.846342	-1.297869
H	-0.415539	4.377266	-0.519265
H	0.882899	3.379933	0.136960

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	1.841655
S1	C11	1.792859
S2	P4	2.079243
S2	C11	1.833154
S3	P4	1.930014
P4	O6	1.598936
P4	O5	1.604925
O5	C12	1.440786
O6	C13	1.446801
C7	C8	1.526395
C7	C9	1.520908
C7	C10	1.521866
C8	H18	1.091415
C8	H17	1.091650
C8	H16	1.091657
C9	H20	1.089800
C9	H19	1.092685
C9	H21	1.090138
C10	H24	1.090930
C10	H22	1.089802
C10	H23	1.092450
C11	H25	1.088952
C11	H26	1.090390
C12	H27	1.088591
C12	C14	1.508609
C12	H28	1.091246
C13	H29	1.092262
C13	H30	1.089546
C13	C15	1.507585
C14	H32	1.089903
C14	H31	1.090325
C14	H33	1.089809
C15	H34	1.089393
C15	H35	1.090589
C15	H36	1.090518

Solvation input


CPCM Dielectric	-0.01955191Eh
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	-2042.18541498	Eh
Nuclear Repulsion	1738.27914076	Eh
Electronic Energy	-3780.46455574	Eh
One Electron Energy	-6272.60003847	Eh
Two Electron Energy	2492.13548273	Eh
Potential Energy	-4079.16809102	Eh
Kinetic Energy	2036.98267604	Eh
Virial Ratio	2.00255414
Dispersion correction	-0.018338031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.45999	-14.11744	0.34256
y	2.90260	-3.10980	-0.20720
z	4.53811	-3.54401	0.99409
μ [Debye]			2.72399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18541498	Eh
Final Single Point Energy	-2042.20375301
CPCM Dielectric	-0.01955191	Eh
Nuclear Repulsion	1738.27914076	Eh
Dispersion correction	-0.018338031	Eh

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