Propetamphos_CONF179_gas

Title:	Propetamphos_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395043
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_CONF179_gas
S	-3.949657	-0.750170	-0.068587
P	-2.120193	-0.293322	-0.361623
O	-1.119572	-1.347074	0.389163
O	3.058310	0.400746	-0.588624
O	-1.541991	-0.429827	-1.856200
O	2.990369	-0.491382	1.463723
N	-1.712889	1.249393	0.076519
C	4.450015	0.729193	-0.451130
C	-2.372403	1.967576	1.159184
C	0.156812	-1.142321	0.813102
C	4.707638	1.891982	-1.389040
C	5.306858	-0.481399	-0.777516
C	-1.943850	1.526189	2.548642
C	1.054454	-0.507529	0.042770
C	2.446971	-0.228081	0.420423
C	0.355291	-1.726104	2.167259
C	-2.268958	0.156701	-2.929456
H	4.643423	1.041177	0.578365
H	-3.447343	1.838247	1.038217
H	-2.165405	3.028918	1.013086
H	-0.758504	1.533350	-0.097615
H	4.509276	1.619131	-2.426198
H	5.750351	2.201262	-1.318684
H	4.088014	2.752172	-1.136272
H	6.362952	-0.218422	-0.709544
H	5.114550	-0.834869	-1.791413
H	5.126514	-1.299812	-0.082542
H	-0.864172	1.610326	2.680740
H	-2.422086	2.140181	3.312287
H	-2.233694	0.490485	2.730436
H	0.776429	-0.210628	-0.960290
H	1.393216	-1.715585	2.474781
H	-0.019219	-2.750548	2.178420
H	-0.234325	-1.167286	2.897741
H	-2.329838	1.241558	-2.823995
H	-1.730988	-0.084002	-3.843067
H	-3.278955	-0.250834	-2.984578

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	1.908276
P2	O3	1.635639
P2	O5	1.608326
P2	N7	1.654640
O3	C10	1.360443
O4	C8	1.436532
O4	C15	1.336912
O5	C17	1.422805
O6	C15	1.205439
N7	C9	1.457021
N7	H21	1.010844
C8	H18	1.092978
C8	C11	1.515956
C8	C12	1.518631
C9	C13	1.519564
C9	H20	1.091164
C9	H19	1.089429
C10	C16	1.487931
C10	C14	1.342436
C11	H23	1.089887
C11	H24	1.089841
C11	H22	1.090638
C12	H25	1.090464
C12	H27	1.088721
C12	H26	1.090830
C13	H28	1.090978
C13	H29	1.090344
C13	H30	1.090753
C14	C15	1.469631
C14	H31	1.082394
C16	H33	1.090811
C16	H32	1.082575
C16	H34	1.092487
C17	H35	1.091670
C17	H36	1.087214
C17	H37	1.090512

Total SCF energy

	Value	Units
Total Energy	-1488.50979570	Eh
Nuclear Repulsion	1614.91542867	Eh
Electronic Energy	-3103.42522437	Eh
One Electron Energy	-5254.46028531	Eh
Two Electron Energy	2151.03506094	Eh
Potential Energy	-2972.30043450	Eh
Kinetic Energy	1483.79063881	Eh
Virial Ratio	2.00318047
Dispersion correction	-0.017256705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25211	-18.32750	0.92461
y	11.07214	-9.76575	1.30639
z	1.11572	-1.68011	-0.56439
μ [Debye]			4.31365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5097957	Eh
Final Single Point Energy	-1488.5270524
Nuclear Repulsion	1614.91542867	Eh
Dispersion correction	-0.017256705	Eh

Report data

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