Propetamphos_CONF1_gas

Title:	Propetamphos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395086
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_CONF1_gas
S	-1.619715	0.486648	1.885109
P	-2.034886	-0.052034	0.097988
O	-1.204080	-1.334379	-0.493517
O	3.017656	0.552826	-0.103423
O	-3.510730	-0.633838	-0.149477
O	3.123625	-1.653054	-0.466925
N	-1.834988	1.096023	-1.067731
C	4.445419	0.657087	-0.008499
C	-1.998613	2.520948	-0.816099
C	0.146404	-1.523583	-0.511891
C	4.908265	0.277520	1.386749
C	4.789405	2.091054	-0.358598
C	-3.446312	2.977263	-0.754528
C	1.009977	-0.515681	-0.331122
C	2.472919	-0.648734	-0.315956
C	0.447812	-2.959703	-0.761205
C	-4.043729	-1.648872	0.691269
H	4.902866	-0.017150	-0.737225
H	-1.458577	3.052034	-1.601644
H	-1.490986	2.751582	0.120180
H	-2.024097	0.801932	-2.016170
H	4.442899	0.916045	2.138988
H	5.989125	0.399730	1.465855
H	4.675593	-0.760407	1.618631
H	5.869857	2.231401	-0.326061
H	4.339450	2.791289	0.346417
H	4.449324	2.348953	-1.361413
H	-3.981520	2.739177	-1.674662
H	-3.968725	2.498189	0.073487
H	-3.502890	4.056013	-0.606112
H	0.641890	0.485652	-0.160194
H	-0.059801	-3.295017	-1.667348
H	0.064508	-3.563916	0.063509
H	1.510747	-3.139551	-0.860595
H	-3.597432	-2.618409	0.466393
H	-3.881989	-1.414960	1.744768
H	-5.112054	-1.695292	0.494888

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	1.912158
P2	O3	1.638452
P2	O5	1.605569
P2	N7	1.648301
O3	C10	1.363797
O4	C8	1.434708
O4	C15	1.336284
O5	C17	1.421702
O6	C15	1.206179
N7	H21	1.010835
N7	C9	1.456195
C8	C12	1.515638
C8	C11	1.518227
C8	H18	1.093112
C9	C13	1.519160
C9	H19	1.091225
C9	H20	1.089723
C10	C16	1.488437
C10	C14	1.339516
C11	H23	1.090620
C11	H24	1.088668
C11	H22	1.090937
C12	H25	1.090015
C12	H27	1.089865
C12	H26	1.090795
C13	H30	1.090381
C13	H29	1.089971
C13	H28	1.090770
C14	C15	1.469058
C14	H31	1.080450
C16	H33	1.091856
C16	H34	1.082615
C16	H32	1.091422
C17	H35	1.090758
C17	H36	1.091208
C17	H37	1.087216

Total SCF energy

	Value	Units
Total Energy	-1488.51258959	Eh
Nuclear Repulsion	1606.03275962	Eh
Electronic Energy	-3094.54534921	Eh
One Electron Energy	-5237.28594165	Eh
Two Electron Energy	2142.74059244	Eh
Potential Energy	-2972.31542781	Eh
Kinetic Energy	1483.80283821	Eh
Virial Ratio	2.00317411
Dispersion correction	-0.016150786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52561	-10.24241	-0.71680
y	7.79982	-7.41142	0.38840
z	-2.82377	1.91255	-0.91122
μ [Debye]			3.10783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51258959	Eh
Final Single Point Energy	-1488.52874038
Nuclear Repulsion	1606.03275962	Eh
Dispersion correction	-0.016150786	Eh

Report data

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