Propetamphos_CONF194_gas

Title:	Propetamphos_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395032
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_CONF194_gas
S	-2.626436	-0.298303	1.742436
P	-2.248049	-0.220155	-0.136143
O	-1.107015	-1.274924	-0.663249
O	3.088981	0.567170	-0.702954
O	-3.405779	-0.664765	-1.149136
O	3.002619	-1.150446	0.733345
N	-1.815741	1.262203	-0.692222
C	4.474065	0.810715	-0.413000
C	-1.671349	2.457443	0.128587
C	0.138571	-1.347551	-0.087753
C	4.616633	1.615795	0.866106
C	5.034384	1.540169	-1.618079
C	-0.283547	2.629487	0.719786
C	1.072551	-0.500755	-0.535484
C	2.466945	-0.435727	-0.074936
C	0.249871	-2.416903	0.935890
C	-4.090341	-1.897090	-0.964292
H	4.985831	-0.148019	-0.295047
H	-2.411500	2.416173	0.926812
H	-1.934988	3.313380	-0.494953
H	-1.568232	1.349834	-1.665682
H	5.669814	1.825497	1.055764
H	4.227677	1.075828	1.727530
H	4.094909	2.570953	0.787228
H	4.537017	2.499289	-1.769518
H	4.924506	0.950528	-2.527981
H	6.096866	1.735067	-1.473063
H	-0.227321	3.556201	1.292330
H	-0.050486	1.803811	1.391709
H	0.485982	2.663946	-0.052330
H	0.796770	0.207335	-1.304770
H	1.260984	-2.522859	1.309499
H	-0.077731	-3.366356	0.508157
H	-0.421897	-2.191491	1.766853
H	-4.978705	-1.863406	-1.590513
H	-3.470981	-2.742207	-1.267554
H	-4.392467	-2.028042	0.076364

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	1.917901
P2	N7	1.641188
P2	O3	1.640834
P2	O5	1.601303
O3	C10	1.374029
O4	C8	1.435913
O4	C15	1.336839
O5	C17	1.421766
O6	C15	1.204611
N7	C9	1.457112
N7	H21	1.008248
C8	H18	1.093155
C8	C12	1.516007
C8	C11	1.518088
C9	C13	1.518259
C9	H20	1.091300
C9	H19	1.089353
C10	C16	1.484502
C10	C14	1.337851
C11	H24	1.091212
C11	H22	1.090475
C11	H23	1.088532
C12	H26	1.089803
C12	H27	1.089900
C12	H25	1.090972
C13	H28	1.090764
C13	H29	1.089743
C13	H30	1.090654
C14	H31	1.081318
C14	C15	1.469921
C16	H32	1.083125
C16	H34	1.092054
C16	H33	1.091668
C17	H36	1.090778
C17	H35	1.087418
C17	H37	1.091510

Total SCF energy

	Value	Units
Total Energy	-1488.51096779	Eh
Nuclear Repulsion	1624.00337922	Eh
Electronic Energy	-3112.51434701	Eh
One Electron Energy	-5273.06921442	Eh
Two Electron Energy	2160.55486741	Eh
Potential Energy	-2972.31207795	Eh
Kinetic Energy	1483.80111016	Eh
Virial Ratio	2.00317418
Dispersion correction	-0.017649768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05622	-17.92766	0.12855
y	10.49072	-9.84814	0.64258
z	-1.41458	0.21615	-1.19843
μ [Debye]			3.47183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51096779	Eh
Final Single Point Energy	-1488.52861755
Nuclear Repulsion	1624.00337922	Eh
Dispersion correction	-0.017649768	Eh

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