Terbufos_CONF521_gas

Title:	Terbufos_CONF521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391613
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_CONF521_gas
S	1.601648	-1.543871	0.944425
S	-0.087044	0.666958	2.058849
S	0.074503	2.442515	-0.859144
P	-0.921636	1.204071	0.213146
O	-1.239506	-0.135990	-0.598530
O	-2.323664	1.701671	0.818698
C	2.905835	-1.538332	-0.354760
C	2.458908	-0.730087	-1.566211
C	4.221786	-1.013854	0.206066
C	3.050663	-3.011184	-0.730808
C	1.569706	0.178347	1.499832
C	-1.943514	-1.247305	-0.030603
C	-3.090791	2.733767	0.185476
C	-1.711166	-2.453437	-0.905891
C	-3.764639	2.253892	-1.080190
H	3.225288	-0.771483	-2.344075
H	1.530160	-1.119931	-1.980067
H	2.290832	0.321296	-1.334035
H	5.008985	-1.095073	-0.547376
H	4.533320	-1.580902	1.083193
H	4.157181	0.037870	0.487807
H	2.112505	-3.424438	-1.104017
H	3.795051	-3.117337	-1.522220
H	3.374940	-3.614005	0.117838
H	2.218913	0.326119	2.362143
H	1.889399	0.864763	0.713721
H	-1.581375	-1.440362	0.982235
H	-3.007201	-1.003797	0.031287
H	-3.825904	3.034046	0.931159
H	-2.446263	3.590963	-0.021377
H	-0.652557	-2.708526	-0.930812
H	-2.256120	-3.306788	-0.501830
H	-2.056974	-2.284105	-1.925140
H	-3.035706	2.007929	-1.852082
H	-4.386301	1.378257	-0.893564
H	-4.406729	3.042682	-1.472971

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	1.840874
S1	C11	1.809843
S2	P4	2.095627
S2	C11	1.815506
S3	P4	1.917249
P4	O6	1.606232
P4	O5	1.598632
O5	C12	1.432895
O6	C13	1.433414
C7	C10	1.526984
C7	C8	1.523357
C7	C9	1.523591
C8	H16	1.092760
C8	H18	1.089753
C8	H17	1.088957
C9	H19	1.092682
C9	H21	1.090722
C9	H20	1.089931
C10	H23	1.091657
C10	H22	1.090965
C10	H24	1.090298
C11	H26	1.091486
C11	H25	1.089443
C12	H27	1.092820
C12	H28	1.092958
C12	C14	1.508267
C13	H30	1.092241
C13	H29	1.089313
C13	C15	1.512039
C14	H32	1.090160
C14	H33	1.089553
C14	H31	1.089194
C15	H34	1.089797
C15	H36	1.090296
C15	H35	1.089968

Total SCF energy

	Value	Units
Total Energy	-2042.18019647	Eh
Nuclear Repulsion	1733.84437729	Eh
Electronic Energy	-3776.02457376	Eh
One Electron Energy	-6262.55762985	Eh
Two Electron Energy	2486.53305608	Eh
Potential Energy	-4079.18731304	Eh
Kinetic Energy	2037.00711656	Eh
Virial Ratio	2.00253955
Dispersion correction	-0.019260259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74397	-6.11334	-0.36938
y	-14.12356	13.54599	-0.57757
z	-11.69023	11.60408	-0.08615
μ [Debye]			1.75631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18019647	Eh
Final Single Point Energy	-2042.19945673
Nuclear Repulsion	1733.84437729	Eh
Dispersion correction	-0.019260259	Eh

Report data

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