Propetamphos_CONF118_gas

Title:	Propetamphos_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF118_gas
S	-2.356288	0.037579	1.928063
P	-2.187808	-0.044547	0.022278
O	-0.677748	0.025795	-0.580385
O	3.842888	0.384910	-0.354718
O	-2.680660	-1.391011	-0.708554
O	3.209069	-1.656199	0.308488
N	-2.980287	1.142745	-0.805695
C	5.230832	0.051763	-0.203454
C	-3.177425	2.497250	-0.310654
C	0.433522	-0.668854	-0.185833
C	5.656168	0.187421	1.248008
C	5.993041	0.990601	-1.117334
C	-4.529889	3.041723	-0.731388
C	1.587949	-0.006913	-0.336863
C	2.927748	-0.548856	-0.078175
C	0.227755	-2.059510	0.298741
C	-3.955581	-1.925778	-0.374104
H	5.386250	-0.980237	-0.528976
H	-2.376558	3.158097	-0.655690
H	-3.111952	2.462744	0.776296
H	-2.962901	1.059899	-1.813505
H	6.719123	-0.037046	1.344120
H	5.113964	-0.502628	1.892031
H	5.494826	1.204071	1.609489
H	5.675558	0.881889	-2.154263
H	7.059372	0.769418	-1.069907
H	5.853991	2.032001	-0.823999
H	-4.627986	3.088292	-1.817443
H	-5.335287	2.418227	-0.345083
H	-4.667950	4.052897	-0.348652
H	1.544404	1.012029	-0.698603
H	1.174568	-2.534745	0.523705
H	-0.296340	-2.648935	-0.454309
H	-0.385557	-2.059394	1.202124
H	-4.756622	-1.224116	-0.616658
H	-4.083209	-2.829832	-0.965206
H	-4.012297	-2.173102	0.686967

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	P2	1.914980
P2	O5	1.609343
P2	O3	1.627400
P2	N7	1.650220
O3	C10	1.368623
O4	C8	1.435359
O4	C15	1.336367
O5	C17	1.422412
O6	C15	1.206175
N7	H21	1.011359
N7	C9	1.455546
C8	C11	1.518570
C8	C12	1.515769
C8	H18	1.093226
C9	H20	1.089467
C9	C13	1.517441
C9	H19	1.094146
C10	C16	1.486969
C10	C14	1.339283
C11	H24	1.090998
C11	H23	1.088540
C11	H22	1.090640
C12	H26	1.090061
C12	H27	1.090823
C12	H25	1.089879
C13	H30	1.089964
C13	H28	1.091470
C13	H29	1.089332
C14	C15	1.468224
C14	H31	1.082125
C16	H33	1.090496
C16	H32	1.083011
C16	H34	1.091903
C17	H37	1.090989
C17	H35	1.092167
C17	H36	1.087660

Total SCF energy

	Value	Units
Total Energy	-1488.51194623	Eh
Nuclear Repulsion	1561.92391371	Eh
Electronic Energy	-3050.43585994	Eh
One Electron Energy	-5148.97351872	Eh
Two Electron Energy	2098.53765878	Eh
Potential Energy	-2972.30509777	Eh
Kinetic Energy	1483.79315154	Eh
Virial Ratio	2.00318022
Dispersion correction	-0.015428848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60467	-9.39866	-0.79399
y	6.74027	-6.16388	0.57639
z	-4.35223	3.11779	-1.23444
μ [Debye]			4.00805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51194623	Eh
Final Single Point Energy	-1488.52737507
Nuclear Repulsion	1561.92391371	Eh
Dispersion correction	-0.015428848	Eh

Report data

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