Terbufos_CONF9_water

Title:	Terbufos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390827
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_CONF9_water
S	1.963972	-0.156605	-0.994288
S	-0.205686	-1.507703	0.788234
S	-1.664436	0.042880	-1.871426
P	-1.390580	0.028300	0.038182
O	-2.711109	-0.100633	0.939316
O	-0.701911	1.313605	0.689082
C	3.325475	-0.039491	0.241045
C	4.063553	1.233672	-0.165379
C	2.790701	0.104764	1.658209
C	4.252480	-1.240868	0.132675
C	1.043560	-1.630245	-0.549528
C	-3.897865	-0.791499	0.502895
C	-0.963433	2.656260	0.228176
C	-3.743270	-2.292047	0.514222
C	0.335868	3.418367	0.188363
H	4.912329	1.388200	0.503351
H	4.450605	1.175088	-1.183956
H	3.420258	2.112747	-0.093280
H	3.624169	0.283184	2.341981
H	2.276431	-0.793420	1.997748
H	2.099507	0.943424	1.743961
H	5.092286	-1.120594	0.820806
H	3.751325	-2.172472	0.398823
H	4.655415	-1.346604	-0.874354
H	0.529740	-1.958142	-1.452063
H	1.703799	-2.440679	-0.239726
H	-4.671936	-0.476567	1.200651
H	-4.177044	-0.435395	-0.490320
H	-1.423769	2.631640	-0.761482
H	-1.673527	3.113084	0.918362
H	-4.706671	-2.744504	0.277819
H	-3.025402	-2.636556	-0.229937
H	-3.433790	-2.657745	1.493127
H	0.139394	4.442443	-0.129837
H	0.811338	3.459810	1.168571
H	1.032641	2.970647	-0.520068

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	1.842133
S1	C11	1.793484
S2	P4	2.079869
S2	C11	1.834459
S3	P4	1.929200
P4	O5	1.603890
P4	O6	1.596855
O5	C12	1.440885
O6	C13	1.443451
C7	C8	1.526723
C7	C9	1.521561
C7	C10	1.521312
C8	H16	1.091558
C8	H17	1.091211
C8	H18	1.091696
C9	H19	1.092724
C9	H21	1.090162
C9	H20	1.089263
C10	H23	1.090815
C10	H22	1.092366
C10	H24	1.089791
C11	H26	1.090273
C11	H25	1.089081
C12	H27	1.088683
C12	C14	1.508533
C12	H28	1.091433
C13	C15	1.506843
C13	H30	1.090540
C13	H29	1.091759
C14	H33	1.089848
C14	H32	1.089859
C14	H31	1.090296
C15	H35	1.090228
C15	H34	1.090222
C15	H36	1.089872

Solvation input


CPCM Dielectric	-0.01899611Eh
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	-2042.18540387	Eh
Nuclear Repulsion	1739.85142324	Eh
Electronic Energy	-3782.03682710	Eh
One Electron Energy	-6275.67235052	Eh
Two Electron Energy	2493.63552342	Eh
Potential Energy	-4079.17288266	Eh
Kinetic Energy	2036.98747879	Eh
Virial Ratio	2.00255177
Dispersion correction	-0.018639966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14359	-14.73205	0.41154
y	4.25410	-4.31964	-0.06554
z	6.47433	-5.43348	1.04085
μ [Debye]			2.84980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18540387	Eh
Final Single Point Energy	-2042.20404383
CPCM Dielectric	-0.01899611	Eh
Nuclear Repulsion	1739.85142324	Eh
Dispersion correction	-0.018639966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License