Propetamphos_CONF104_gas

Title:	Propetamphos_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395082
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_CONF104_gas
S	-1.829937	0.405779	2.121337
P	-2.162676	-0.382413	0.407345
O	-1.208952	-1.617812	-0.076742
O	2.815005	0.672825	0.130064
O	-3.497708	-1.261607	0.261160
O	2.978746	-1.172268	-1.125385
N	-2.191360	0.689848	-0.845979
C	4.191775	1.009002	-0.096583
C	-1.820203	2.094569	-0.814915
C	0.099201	-1.566489	-0.444340
C	5.087880	0.220905	0.842474
C	4.300039	2.505500	0.119049
C	-0.551584	2.399109	-1.592433
C	0.916947	-0.587447	-0.033935
C	2.326591	-0.442999	-0.420131
C	0.427099	-2.733938	-1.308595
C	-4.722694	-0.723842	0.735392
H	4.452531	0.768902	-1.130743
H	-1.703627	2.379832	0.229783
H	-2.652409	2.684596	-1.207587
H	-2.375626	0.309371	-1.763567
H	6.128540	0.510100	0.691703
H	5.014549	-0.850408	0.663280
H	4.832636	0.419311	1.884379
H	3.646112	3.053552	-0.559301
H	5.322871	2.834177	-0.064738
H	4.038380	2.779591	1.141861
H	-0.353711	3.471335	-1.581082
H	0.310926	1.891703	-1.162791
H	-0.635933	2.093216	-2.636727
H	0.546657	0.163882	0.651457
H	-0.160080	-2.697368	-2.228506
H	0.153065	-3.656683	-0.794469
H	1.478539	-2.767738	-1.564723
H	-4.675156	-0.514063	1.804753
H	-4.990997	0.193938	0.207036
H	-5.487040	-1.474269	0.548427

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	1.915654
P2	O5	1.605199
P2	O3	1.634056
P2	N7	1.649663
O3	C10	1.359789
O4	C8	1.435228
O4	C15	1.336535
O5	C17	1.419393
O6	C15	1.206036
N7	H21	1.010289
N7	C9	1.453260
C8	H18	1.093219
C8	C12	1.515825
C8	C11	1.518529
C9	H19	1.089201
C9	C13	1.518774
C9	H20	1.093110
C10	C14	1.340024
C10	C16	1.489091
C11	H22	1.090568
C11	H23	1.088669
C11	H24	1.090908
C12	H26	1.089950
C12	H27	1.090750
C12	H25	1.090018
C13	H28	1.090390
C13	H30	1.091437
C13	H29	1.089026
C14	H31	1.082299
C14	C15	1.468710
C16	H33	1.091274
C16	H34	1.082714
C16	H32	1.091949
C17	H35	1.090780
C17	H37	1.087346
C17	H36	1.092459

Total SCF energy

	Value	Units
Total Energy	-1488.51070831	Eh
Nuclear Repulsion	1622.81722389	Eh
Electronic Energy	-3111.32793220	Eh
One Electron Energy	-5270.62133059	Eh
Two Electron Energy	2159.29339839	Eh
Potential Energy	-2972.30957457	Eh
Kinetic Energy	1483.79886626	Eh
Virial Ratio	2.00317553
Dispersion correction	-0.017212402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26021	-14.96265	-0.70244
y	11.50560	-10.76117	0.74443
z	-7.69560	6.65297	-1.04263
μ [Debye]			3.71371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51070831	Eh
Final Single Point Energy	-1488.52792071
Nuclear Repulsion	1622.81722389	Eh
Dispersion correction	-0.017212402	Eh

Report data

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