Terbufos_CONF435_gas

Title:	Terbufos_CONF435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391656
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_CONF435_gas
S	1.577038	-1.706305	0.027666
S	-0.164608	-0.256375	1.939123
S	-0.257275	1.706306	-0.868505
P	-1.273070	0.750822	0.457676
O	-2.352387	-0.311237	-0.062757
O	-2.202759	1.632796	1.413240
C	3.136478	-1.386113	-0.896172
C	4.324313	-1.362685	0.057834
C	3.249652	-2.576412	-1.846398
C	3.046221	-0.091373	-1.693183
C	1.479074	-0.318562	1.180139
C	-2.034911	-1.575283	-0.653467
C	-2.765798	2.878804	0.987079
C	-1.581320	-1.469913	-2.091530
C	-3.866152	2.699622	-0.034601
H	5.254834	-1.251563	-0.504114
H	4.271342	-0.527010	0.756990
H	4.386472	-2.284518	0.635776
H	2.405167	-2.618128	-2.535224
H	3.295796	-3.521995	-1.305106
H	4.160265	-2.486602	-2.441555
H	2.952427	0.786239	-1.054381
H	3.952285	0.039038	-2.290009
H	2.189718	-0.097639	-2.365385
H	2.169896	-0.438612	2.014790
H	1.674707	0.632869	0.685271
H	-1.281469	-2.085478	-0.047679
H	-2.958323	-2.149863	-0.581708
H	-3.149428	3.334252	1.899255
H	-1.974127	3.521777	0.594809
H	-0.615012	-0.976713	-2.172447
H	-1.482094	-2.474859	-2.503315
H	-2.303589	-0.925341	-2.698707
H	-4.638537	2.022104	0.327461
H	-4.330041	3.664675	-0.240839
H	-3.477313	2.312264	-0.976029

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	1.840612
S1	C11	1.806550
S2	C11	1.811523
S2	P4	2.106613
S3	P4	1.924460
P4	O6	1.598531
P4	O5	1.601170
O5	C12	1.430923
O6	C13	1.432188
C7	C8	1.523689
C7	C9	1.527269
C7	C10	1.523064
C8	H16	1.092704
C8	H18	1.089797
C8	H17	1.090861
C9	H20	1.090529
C9	H19	1.090585
C9	H21	1.091556
C10	H23	1.092776
C10	H22	1.089527
C10	H24	1.088803
C11	H26	1.090132
C11	H25	1.090087
C12	H27	1.093139
C12	H28	1.089946
C12	C14	1.511580
C13	H30	1.092718
C13	H29	1.089344
C13	C15	1.512189
C14	H32	1.090564
C14	H33	1.089447
C14	H31	1.087909
C15	H34	1.089357
C15	H36	1.089738
C15	H35	1.090438

Total SCF energy

	Value	Units
Total Energy	-2042.17798265	Eh
Nuclear Repulsion	1727.50815535	Eh
Electronic Energy	-3769.68613800	Eh
One Electron Energy	-6250.02494153	Eh
Two Electron Energy	2480.33880353	Eh
Potential Energy	-4079.17866090	Eh
Kinetic Energy	2037.00067825	Eh
Virial Ratio	2.00254163
Dispersion correction	-0.018536862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20127	-10.92524	0.27604
y	-5.31723	5.15836	-0.15887
z	-14.05646	13.85085	-0.20562
μ [Debye]			0.96358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17798265	Eh
Final Single Point Energy	-2042.19651951
Nuclear Repulsion	1727.50815535	Eh
Dispersion correction	-0.018536862	Eh

Report data

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