Terbufos_CONF616_water

Title:	Terbufos_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390862
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_CONF616_water
S	2.577228	-1.697674	-0.075171
S	0.006763	-0.476883	-1.077710
S	-2.808536	1.197271	-1.354986
P	-1.638755	0.329199	-0.095737
O	-2.223479	-0.863642	0.797446
O	-1.095281	1.209698	1.124768
C	3.447612	-0.114212	0.320285
C	4.906786	-0.537159	0.468152
C	3.313184	0.881205	-0.824285
C	2.944880	0.483704	1.624276
C	0.845839	-1.397626	0.277213
C	-2.873815	-1.993199	0.177049
C	-0.983714	2.645887	1.052745
C	-4.370241	-1.885011	0.323232
C	0.123662	3.115690	0.143055
H	5.522221	0.347232	0.644226
H	5.048782	-1.217601	1.308278
H	5.284280	-1.023000	-0.433646
H	2.278675	1.179591	-0.986323
H	3.696161	0.467600	-1.757580
H	3.887214	1.782815	-0.595655
H	1.917997	0.843648	1.551426
H	3.000668	-0.231610	2.445594
H	3.563572	1.344755	1.886835
H	0.380443	-2.378633	0.362714
H	0.717446	-0.880619	1.225499
H	-2.586930	-2.074153	-0.874415
H	-2.489944	-2.875045	0.688129
H	-1.943829	3.063194	0.745202
H	-0.797264	2.955752	2.079397
H	-4.663278	-1.809158	1.370347
H	-4.762646	-1.021949	-0.213607
H	-4.836257	-2.779915	-0.089640
H	1.092086	2.714054	0.439613
H	-0.060248	2.854260	-0.898907
H	0.181333	4.203032	0.203482

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	1.849677
S1	C11	1.792181
S2	P4	2.078886
S2	C11	1.840552
S3	P4	1.925525
P4	O6	1.600086
P4	O5	1.600796
O5	C12	1.443513
O6	C13	1.442315
C7	C8	1.526413
C7	C9	1.522815
C7	C10	1.520077
C8	H16	1.091746
C8	H17	1.090402
C8	H18	1.091688
C9	H20	1.090312
C9	H19	1.088806
C9	H21	1.093015
C10	H24	1.092303
C10	H22	1.090576
C10	H23	1.090573
C11	H25	1.089164
C11	H26	1.087671
C12	H28	1.089134
C12	C14	1.507437
C12	H27	1.092901
C13	H29	1.091123
C13	H30	1.088483
C13	C15	1.508155
C14	H31	1.089988
C14	H32	1.089520
C14	H33	1.090178
C15	H36	1.090546
C15	H35	1.089887
C15	H34	1.089543

Solvation input


CPCM Dielectric	-0.02057302Eh
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	-2042.18744315	Eh
Nuclear Repulsion	1709.11655130	Eh
Electronic Energy	-3751.30399445	Eh
One Electron Energy	-6212.93995214	Eh
Two Electron Energy	2461.63595769	Eh
Potential Energy	-4079.15743819	Eh
Kinetic Energy	2036.96999504	Eh
Virial Ratio	2.00256138
Dispersion correction	-0.019151339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49161	-14.43693	1.05468
y	4.58525	-4.57491	0.01033
z	8.76782	-7.28690	1.48092
μ [Debye]			4.62131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18744315	Eh
Final Single Point Energy	-2042.20659449
CPCM Dielectric	-0.02057302	Eh
Nuclear Repulsion	1709.1165513	Eh
Dispersion correction	-0.019151339	Eh

Report data

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