Propetamphos_CONF186_gas

Title:	Propetamphos_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395035
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_CONF186_gas
S	-1.340531	2.534956	-0.867802
P	-1.897614	0.765740	-0.397295
O	-1.161250	-0.499459	-1.113043
O	3.107675	0.161878	0.596248
O	-1.669635	0.325636	1.132016
O	2.991780	-1.664007	-0.690738
N	-3.483043	0.469958	-0.752729
C	4.483587	-0.094595	0.912756
C	-4.111165	-0.845488	-0.845472
C	0.126286	-0.937597	-1.017872
C	4.584443	-1.112173	2.035990
C	5.088843	1.242566	1.290973
C	-4.066527	-1.636552	0.449284
C	1.072371	-0.254664	-0.361235
C	2.465611	-0.694157	-0.203289
C	0.257554	-2.232184	-1.741615
C	-2.022684	1.222372	2.174980
H	4.987684	-0.485791	0.025272
H	-3.675623	-1.436032	-1.656775
H	-5.152901	-0.666007	-1.113435
H	-3.876487	1.176095	-1.354552
H	4.165340	-2.074438	1.746653
H	4.067403	-0.759546	2.929724
H	5.630972	-1.273551	2.297164
H	5.003997	1.962115	0.476921
H	6.147767	1.118664	1.518299
H	4.603937	1.664338	2.172350
H	-4.489013	-1.062584	1.273446
H	-4.652142	-2.548996	0.337672
H	-3.054735	-1.929084	0.721964
H	0.834524	0.692551	0.103041
H	-0.038981	-2.102020	-2.784015
H	-0.418087	-2.970869	-1.305721
H	1.269680	-2.614840	-1.709702
H	-3.098329	1.410543	2.188995
H	-1.732033	0.748236	3.109502
H	-1.498318	2.173532	2.071193

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	1.913594
P2	O5	1.607625
P2	N7	1.651486
P2	O3	1.629496
O3	C10	1.363368
O4	C8	1.434953
O4	C15	1.335777
O5	C17	1.420054
O6	C15	1.206263
N7	H21	1.007779
N7	C9	1.460663
C8	H18	1.093058
C8	C12	1.515712
C8	C11	1.518977
C9	C13	1.517949
C9	H20	1.090519
C9	H19	1.093916
C10	C16	1.488956
C10	C14	1.338897
C11	H24	1.090632
C11	H23	1.091071
C11	H22	1.088723
C12	H26	1.090114
C12	H27	1.090803
C12	H25	1.089785
C13	H30	1.087958
C13	H28	1.089576
C13	H29	1.089934
C14	H31	1.081360
C14	C15	1.469428
C16	H32	1.091546
C16	H34	1.082517
C16	H33	1.091856
C17	H37	1.091071
C17	H36	1.087481
C17	H35	1.092070

Total SCF energy

	Value	Units
Total Energy	-1488.51124268	Eh
Nuclear Repulsion	1610.90268609	Eh
Electronic Energy	-3099.41392877	Eh
One Electron Energy	-5246.89285977	Eh
Two Electron Energy	2147.47893100	Eh
Potential Energy	-2972.30457664	Eh
Kinetic Energy	1483.79333396	Eh
Virial Ratio	2.00317963
Dispersion correction	-0.016753192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38557	-7.54775	-1.16218
y	-9.93696	9.42109	-0.51586
z	11.27316	-10.53716	0.73601
μ [Debye]			3.73435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51124268	Eh
Final Single Point Energy	-1488.52799588
Nuclear Repulsion	1610.90268609	Eh
Dispersion correction	-0.016753192	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License