Propetamphos_CONF25_gas

Title:	Propetamphos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395015
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_CONF25_gas
S	-1.416165	2.259840	-0.294316
P	-1.910284	0.409777	-0.380724
O	-1.035145	-0.583381	-1.343883
O	3.010000	-0.042032	0.851580
O	-1.875946	-0.390580	1.015760
O	3.024753	-1.843179	-0.477843
N	-3.379909	0.105944	-1.058032
C	4.361636	-0.278524	1.272429
C	-4.497535	1.031854	-0.953563
C	0.222742	-1.055662	-1.127277
C	4.503858	0.387390	2.626793
C	5.336016	0.277873	0.249369
C	-5.176627	1.045579	0.406570
C	1.095225	-0.416430	-0.335861
C	2.457086	-0.876165	-0.034014
C	0.431812	-2.310426	-1.900396
C	-1.219891	0.048690	2.196247
H	4.520987	-1.355111	1.374908
H	-5.209619	0.763254	-1.735267
H	-4.129188	2.027456	-1.199854
H	-3.631999	-0.866682	-1.160289
H	3.799362	-0.024173	3.349466
H	4.336285	1.463088	2.559916
H	5.510106	0.228646	3.014352
H	6.360338	0.126184	0.591793
H	5.185016	1.349131	0.108523
H	5.233879	-0.218661	-0.714135
H	-6.037636	1.714483	0.398140
H	-5.528005	0.052766	0.690100
H	-4.492221	1.395935	1.179450
H	0.820420	0.531122	0.109758
H	1.449614	-2.671474	-1.823506
H	0.192428	-2.135092	-2.950599
H	-0.247762	-3.086365	-1.542237
H	-0.268537	-0.470910	2.308653
H	-1.039153	1.124283	2.177872
H	-1.863772	-0.191250	3.040621

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	1.916860
P2	O3	1.637042
P2	N7	1.646468
P2	O5	1.609943
O3	C10	1.360973
O4	C8	1.435257
O4	C15	1.336326
O5	C17	1.420182
O6	C15	1.205963
N7	H21	1.009954
N7	C9	1.455098
C8	H18	1.093130
C8	C12	1.518435
C8	C11	1.515906
C9	H20	1.089753
C9	H19	1.090995
C9	C13	1.520301
C10	C16	1.488575
C10	C14	1.340218
C11	H23	1.090724
C11	H24	1.089925
C11	H22	1.089933
C12	H25	1.090642
C12	H26	1.090978
C12	H27	1.088723
C13	H28	1.090339
C13	H30	1.090185
C13	H29	1.090657
C14	C15	1.468718
C14	H31	1.082566
C16	H33	1.091317
C16	H32	1.082677
C16	H34	1.091870
C17	H35	1.089814
C17	H37	1.088633
C17	H36	1.090827

Total SCF energy

	Value	Units
Total Energy	-1488.50959025	Eh
Nuclear Repulsion	1608.26532554	Eh
Electronic Energy	-3096.77491580	Eh
One Electron Energy	-5241.55430047	Eh
Two Electron Energy	2144.77938467	Eh
Potential Energy	-2972.30478632	Eh
Kinetic Energy	1483.79519606	Eh
Virial Ratio	2.00317725
Dispersion correction	-0.016571580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85470	-7.67270	-0.81800
y	-1.64771	1.10199	-0.54572
z	9.30237	-8.62804	0.67433
μ [Debye]			3.03068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50959025	Eh
Final Single Point Energy	-1488.52616183
Nuclear Repulsion	1608.26532554	Eh
Dispersion correction	-0.016571580	Eh

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