Propetamphos_CONF91_gas

Title:	Propetamphos_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394914
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_CONF91_gas
S	-1.543691	1.130412	1.559435
P	-2.081128	0.073552	0.055454
O	-1.010898	-0.116842	-1.156718
O	3.284051	0.284521	0.445549
O	-2.379208	-1.482851	0.335901
O	2.972110	-1.712717	-0.516961
N	-3.429927	0.623489	-0.722995
C	4.659109	-0.008374	0.735524
C	-3.809394	2.030318	-0.750198
C	0.202773	-0.756232	-1.016439
C	5.044826	0.885204	1.897994
C	5.519759	0.234788	-0.492037
C	-2.962198	2.885366	-1.677223
C	1.186850	-0.113003	-0.382167
C	2.549123	-0.633891	-0.183915
C	0.217463	-2.088000	-1.676264
C	-3.152486	-1.849410	1.470801
H	4.744913	-1.056288	1.034968
H	-3.749745	2.409399	0.269360
H	-4.860931	2.074536	-1.038931
H	-3.696889	0.100432	-1.545832
H	6.077776	0.692052	2.187801
H	4.413854	0.702001	2.767136
H	4.963178	1.940038	1.632875
H	5.242669	-0.422635	-1.314242
H	6.566656	0.042898	-0.254381
H	5.437899	1.269510	-0.828009
H	-1.923402	2.901948	-1.347297
H	-2.985683	2.512504	-2.701999
H	-3.324252	3.913944	-1.688240
H	0.984921	0.869515	0.022726
H	-0.116878	-1.990326	-2.710780
H	-0.484506	-2.756009	-1.174342
H	1.202361	-2.538360	-1.661436
H	-3.191649	-2.935637	1.487576
H	-2.694202	-1.488191	2.391992
H	-4.167831	-1.455349	1.401489

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	1.915137
P2	N7	1.651567
P2	O5	1.609314
P2	O3	1.628190
O3	C10	1.378947
O4	C8	1.435499
O4	C15	1.334101
O5	C17	1.421380
O6	C15	1.205696
N7	C9	1.457362
N7	H21	1.010900
C8	H18	1.093230
C8	C12	1.518800
C8	C11	1.516112
C9	H20	1.091353
C9	H19	1.089385
C9	C13	1.519284
C10	C16	1.486335
C10	C14	1.335834
C11	H24	1.090701
C11	H22	1.090083
C11	H23	1.089540
C12	H26	1.090548
C12	H27	1.090976
C12	H25	1.088579
C13	H28	1.090057
C13	H30	1.090494
C13	H29	1.090754
C14	C15	1.471875
C14	H31	1.081691
C16	H32	1.091580
C16	H34	1.083083
C16	H33	1.091294
C17	H36	1.090457
C17	H37	1.091336
C17	H35	1.087062

Total SCF energy

	Value	Units
Total Energy	-1488.51158639	Eh
Nuclear Repulsion	1598.90357825	Eh
Electronic Energy	-3087.41516464	Eh
One Electron Energy	-5223.17937585	Eh
Two Electron Energy	2135.76421121	Eh
Potential Energy	-2972.31522603	Eh
Kinetic Energy	1483.80363965	Eh
Virial Ratio	2.00317289
Dispersion correction	-0.016048279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46620	-10.45015	-0.98394
y	3.67043	-3.71540	-0.04496
z	-2.94758	2.42274	-0.52484
μ [Debye]			2.83683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51158639	Eh
Final Single Point Energy	-1488.52763466
Nuclear Repulsion	1598.90357825	Eh
Dispersion correction	-0.016048279	Eh

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