Propetamphos_CONF167_gas

Title:	Propetamphos_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395050
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_CONF167_gas
S	-1.504083	0.857971	2.154804
P	-2.066599	0.314825	0.408338
O	-1.014710	0.449933	-0.823161
O	3.378960	0.192097	0.517888
O	-2.415582	-1.248979	0.223031
O	2.837629	-1.530703	-0.805265
N	-3.378315	1.141501	-0.144400
C	4.741058	-0.250972	0.623066
C	-3.941778	1.040138	-1.481976
C	0.155344	-0.271058	-0.927024
C	5.289731	0.370588	1.891958
C	5.532117	0.158813	-0.607049
C	-3.460829	2.123741	-2.433503
C	1.197091	0.105755	-0.180548
C	2.527624	-0.524013	-0.218184
C	0.066947	-1.347768	-1.947932
C	-3.216619	-1.894285	1.203491
H	4.754348	-1.340497	0.713320
H	-5.030301	1.072742	-1.395563
H	-3.702596	0.053308	-1.878922
H	-3.592261	1.979561	0.373339
H	6.321026	0.052179	2.044489
H	4.713193	0.067909	2.765588
H	5.280594	1.459893	1.836664
H	5.519354	1.242026	-0.737184
H	5.143134	-0.307094	-1.510640
H	6.571780	-0.151842	-0.497268
H	-3.708665	3.117804	-2.058316
H	-2.382434	2.075687	-2.573087
H	-3.936474	2.014269	-3.408577
H	1.076222	0.942254	0.495060
H	-0.339027	-0.940990	-2.875902
H	-0.621496	-2.123381	-1.608018
H	1.029672	-1.802807	-2.145604
H	-2.745955	-1.850100	2.186238
H	-4.208927	-1.443125	1.265594
H	-3.318079	-2.932318	0.896000

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	1.913524
P2	O3	1.625212
P2	O5	1.612951
P2	N7	1.646059
O3	C10	1.378275
O4	C8	1.436205
O4	C15	1.333937
O5	C17	1.421050
O6	C15	1.205899
N7	C9	1.454948
N7	H21	1.008053
C8	H18	1.093338
C8	C11	1.515739
C8	C12	1.518842
C9	H19	1.092434
C9	C13	1.520168
C9	H20	1.090233
C10	C16	1.486396
C10	C14	1.335834
C11	H22	1.090055
C11	H24	1.090746
C11	H23	1.089605
C12	H25	1.091077
C12	H27	1.090623
C12	H26	1.088510
C13	H29	1.088452
C13	H28	1.091031
C13	H30	1.090409
C14	H31	1.082029
C14	C15	1.472529
C16	H32	1.091518
C16	H34	1.083039
C16	H33	1.091362
C17	H35	1.090536
C17	H36	1.091823
C17	H37	1.087363

Total SCF energy

	Value	Units
Total Energy	-1488.51277576	Eh
Nuclear Repulsion	1594.73840915	Eh
Electronic Energy	-3083.25118491	Eh
One Electron Energy	-5214.74375663	Eh
Two Electron Energy	2131.49257171	Eh
Potential Energy	-2972.30480404	Eh
Kinetic Energy	1483.79202827	Eh
Virial Ratio	2.00318154
Dispersion correction	-0.016387565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39731	-9.41764	-1.02033
y	-0.13379	0.23041	0.09662
z	-8.58413	7.90015	-0.68398
μ [Debye]			3.13192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51277576	Eh
Final Single Point Energy	-1488.52916333
Nuclear Repulsion	1594.73840915	Eh
Dispersion correction	-0.016387565	Eh

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