Propetamphos_CONF55_gas

Title:	Propetamphos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394950
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_CONF55_gas
S	-1.155944	2.449818	0.398343
P	-1.821012	0.718415	-0.068257
O	-1.023179	-0.139926	-1.202736
O	3.128400	-0.280690	0.877678
O	-1.834148	-0.406480	1.080449
O	3.042646	-1.619768	-0.912776
N	-3.354424	0.747335	-0.664817
C	4.499133	-0.621281	1.126736
C	-4.082550	-0.414060	-1.151985
C	0.243722	-0.643705	-1.184966
C	4.737216	-0.363530	2.601612
C	5.415202	0.204266	0.240105
C	-5.556244	-0.323959	-0.797968
C	1.134136	-0.320764	-0.238323
C	2.510865	-0.829291	-0.172131
C	0.433930	-1.541147	-2.357396
C	-2.303018	-0.058957	2.376155
H	4.648522	-1.682775	0.912178
H	-3.652168	-1.304768	-0.694485
H	-3.956332	-0.528212	-2.232672
H	-3.656507	1.645182	-1.010224
H	5.760765	-0.630643	2.864439
H	4.066941	-0.958029	3.222354
H	4.590941	0.688421	2.850562
H	5.247184	-0.003866	-0.815209
H	6.456844	-0.031196	0.461349
H	5.268453	1.271282	0.413524
H	-5.694305	-0.260269	0.280828
H	-6.024164	0.552460	-1.249136
H	-6.091096	-1.201886	-1.159920
H	0.866851	0.383561	0.537661
H	-0.280867	-2.365156	-2.313691
H	1.436405	-1.947487	-2.397969
H	0.233475	-0.990687	-3.278392
H	-3.349086	0.254518	2.350824
H	-2.213161	-0.949833	2.993183
H	-1.705418	0.744763	2.808446

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	1.912534
P2	O3	1.631052
P2	N7	1.645622
P2	O5	1.607821
O3	C10	1.363505
O4	C15	1.335819
O4	C8	1.434204
O5	C17	1.421079
O6	C15	1.206731
N7	H21	1.008310
N7	C9	1.454764
C8	C11	1.516040
C8	H18	1.093216
C8	C12	1.518823
C9	C13	1.518295
C9	H20	1.094005
C9	H19	1.089906
C10	C16	1.488682
C10	C14	1.339127
C11	H24	1.090859
C11	H22	1.089991
C11	H23	1.089963
C12	H26	1.090600
C12	H27	1.090932
C12	H25	1.088686
C13	H28	1.089458
C13	H30	1.089877
C13	H29	1.091152
C14	H31	1.081511
C14	C15	1.469137
C16	H34	1.091523
C16	H33	1.082458
C16	H32	1.091712
C17	H37	1.090856
C17	H35	1.092322
C17	H36	1.087409

Total SCF energy

	Value	Units
Total Energy	-1488.51364744	Eh
Nuclear Repulsion	1592.89792210	Eh
Electronic Energy	-3081.41156954	Eh
One Electron Energy	-5210.93266678	Eh
Two Electron Energy	2129.52109724	Eh
Potential Energy	-2972.31239336	Eh
Kinetic Energy	1483.79874592	Eh
Virial Ratio	2.00317759
Dispersion correction	-0.015941385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58709	-4.92795	-1.34086
y	-7.97250	7.40059	-0.57191
z	3.75158	-3.48686	0.26472
μ [Debye]			3.76587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51364744	Eh
Final Single Point Energy	-1488.52958883
Nuclear Repulsion	1592.8979221	Eh
Dispersion correction	-0.015941385	Eh

Report data

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