Terbufos_CONF103_gas

Title:	Terbufos_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391881
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_CONF103_gas
S	2.111886	-0.033422	-1.006951
S	0.053786	-0.926414	1.119140
S	-1.493308	0.156252	-1.729019
P	-1.589992	-0.040715	0.182562
O	-2.754425	-0.962588	0.771445
O	-1.863487	1.311169	1.003965
C	3.645700	-0.081031	0.009719
C	4.438989	-1.349789	-0.278888
C	4.429938	1.141298	-0.463960
C	3.343629	0.040764	1.497553
C	1.104478	-1.349474	-0.317395
C	-4.109629	-0.772410	0.334840
C	-1.361929	2.585655	0.588395
C	-4.544071	-1.939776	-0.518837
C	0.095600	2.783691	0.940586
H	4.684600	-1.432014	-1.337182
H	5.373046	-1.347563	0.288524
H	3.894785	-2.250415	0.009913
H	3.890709	2.066246	-0.256905
H	4.633887	1.099599	-1.534927
H	5.389290	1.188111	0.054932
H	2.724941	0.911471	1.712181
H	2.828145	-0.836456	1.889475
H	4.278163	0.138101	2.055857
H	0.465914	-1.714386	-1.119737
H	1.720486	-2.183600	0.018460
H	-4.714895	-0.691293	1.238241
H	-4.217146	0.163804	-0.219314
H	-1.518085	2.707094	-0.486475
H	-1.988192	3.313858	1.103833
H	-5.592860	-1.825910	-0.794822
H	-3.955555	-1.990303	-1.434051
H	-4.437725	-2.882411	0.017119
H	0.380931	3.812484	0.716983
H	0.276454	2.605970	2.000486
H	0.743315	2.125008	0.361563

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	1.840780
S1	C11	1.795091
S2	P4	2.088934
S2	C11	1.829362
S3	P4	1.924132
P4	O5	1.597666
P4	O6	1.605333
O5	C12	1.436443
O6	C13	1.431284
C7	C8	1.523925
C7	C9	1.527576
C7	C10	1.523066
C8	H18	1.091188
C8	H16	1.089528
C8	H17	1.092897
C9	H20	1.091011
C9	H19	1.090490
C9	H21	1.091694
C10	H24	1.092946
C10	H22	1.089482
C10	H23	1.090340
C11	H25	1.088429
C11	H26	1.089968
C12	H27	1.090440
C12	C14	1.510049
C12	H28	1.093226
C13	C15	1.512497
C13	H29	1.092922
C13	H30	1.090028
C14	H33	1.089550
C14	H31	1.090455
C14	H32	1.089275
C15	H35	1.089808
C15	H34	1.090792
C15	H36	1.090259

Total SCF energy

	Value	Units
Total Energy	-2042.17923132	Eh
Nuclear Repulsion	1713.81245813	Eh
Electronic Energy	-3755.99168944	Eh
One Electron Energy	-6222.69726135	Eh
Two Electron Energy	2466.70557191	Eh
Potential Energy	-4079.19240770	Eh
Kinetic Energy	2037.01317638	Eh
Virial Ratio	2.00253609
Dispersion correction	-0.017896315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.40476	-15.08518	0.31958
y	3.23045	-3.08359	0.14686
z	3.40483	-2.77428	0.63056
μ [Debye]			1.83521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17923132	Eh
Final Single Point Energy	-2042.19712763
Nuclear Repulsion	1713.81245813	Eh
Dispersion correction	-0.017896315	Eh

Report data

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