Terbufos_CONF291_water

Title:	Terbufos_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391045
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_CONF291_water
S	2.618380	-1.633708	0.610317
S	-0.185445	-0.630794	0.893791
S	-0.727952	0.625608	-2.228443
P	-1.491870	0.202960	-0.511251
O	-2.764208	-0.746282	-0.653806
O	-2.092633	1.421392	0.339493
C	3.496622	-0.156488	-0.064006
C	3.751983	-0.332761	-1.554254
C	2.723583	1.126653	0.200873
C	4.819671	-0.144261	0.695931
C	0.997554	-1.558845	-0.155284
C	-3.525157	-1.228346	0.478875
C	-1.290380	2.576107	0.661420
C	-4.855978	-0.526215	0.565770
C	-2.188236	3.614776	1.280141
H	4.314255	0.523225	-1.935187
H	4.331797	-1.233415	-1.756682
H	2.825788	-0.388368	-2.128077
H	2.493762	1.251521	1.258769
H	1.788154	1.167862	-0.358663
H	3.328603	1.979457	-0.116903
H	4.670673	-0.010459	1.768204
H	5.386210	-1.064192	0.540558
H	5.434311	0.684360	0.339277
H	1.038591	-1.098036	-1.142829
H	0.633984	-2.577885	-0.272241
H	-3.656079	-2.296898	0.313338
H	-2.959466	-1.110918	1.405503
H	-0.497842	2.282926	1.353519
H	-0.821035	2.955893	-0.248521
H	-5.431697	-0.963228	1.382124
H	-4.742668	0.537750	0.770317
H	-5.433490	-0.647811	-0.350300
H	-2.963404	3.939250	0.586466
H	-2.661717	3.245932	2.189945
H	-1.589706	4.486223	1.544963

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	1.846131
S1	C11	1.794109
S2	C11	1.833391
S2	P4	2.091897
S3	P4	1.926383
P4	O5	1.593809
P4	O6	1.602891
O5	C12	1.447203
O6	C13	1.442433
C7	C9	1.521250
C7	C10	1.525815
C7	C8	1.522209
C8	H17	1.090110
C8	H18	1.090964
C8	H16	1.092690
C9	H21	1.092843
C9	H20	1.090782
C9	H19	1.089749
C10	H24	1.091603
C10	H22	1.090813
C10	H23	1.091504
C11	H26	1.088258
C11	H25	1.090538
C12	H28	1.091987
C12	C14	1.507191
C12	H27	1.089195
C13	C15	1.505920
C13	H30	1.092023
C13	H29	1.092279
C14	H32	1.089358
C14	H31	1.090352
C14	H33	1.089720
C15	H36	1.089857
C15	H35	1.089942
C15	H34	1.089658

Solvation input


CPCM Dielectric	-0.01934138Eh
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	-2042.18790905	Eh
Nuclear Repulsion	1690.41652274	Eh
Electronic Energy	-3732.60443179	Eh
One Electron Energy	-6175.86839263	Eh
Two Electron Energy	2443.26396084	Eh
Potential Energy	-4079.14990293	Eh
Kinetic Energy	2036.96199388	Eh
Virial Ratio	2.00256554
Dispersion correction	-0.017597327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43547	-7.48171	-0.04624
y	9.72693	-9.21318	0.51375
z	6.18060	-4.78524	1.39536
μ [Debye]			3.78131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18790905	Eh
Final Single Point Energy	-2042.20550638
CPCM Dielectric	-0.01934138	Eh
Nuclear Repulsion	1690.41652274	Eh
Dispersion correction	-0.017597327	Eh

Report data

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