butamifos_CONF199_gas

Title:	butamifos_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378663
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF199_gas
S	0.146151	1.726085	2.353660
P	0.710476	0.474880	1.017718
O	-0.226142	-0.861028	0.831759
O	0.651440	0.960681	-0.509859
O	-0.732821	-0.808222	-3.076300
O	0.159282	-2.071621	-1.593989
N	2.205231	-0.143213	1.266726
N	-0.678826	-1.290906	-1.970791
C	2.885805	-1.137836	0.438688
C	4.333446	-0.713486	0.199850
C	2.793180	-2.525788	1.058338
C	4.475670	0.618040	-0.520028
C	-1.480224	-0.748628	0.319833
C	0.974278	2.303166	-0.884514
C	-1.733885	-0.931397	-1.039541
C	-2.528920	-0.414563	1.159254
C	-3.827237	-0.282894	0.677719
C	-3.016564	-0.780715	-1.537359
C	-4.056668	-0.470460	-0.681020
C	0.980942	2.375417	-2.392203
C	-4.943502	0.061669	1.616205
H	2.376853	-1.155003	-0.527209
H	4.821429	-1.499534	-0.382333
H	4.863245	-0.680243	1.158609
H	2.574383	0.002735	2.194316
H	3.281916	-3.264830	0.422836
H	1.754905	-2.826864	1.184600
H	3.281673	-2.553693	2.035057
H	5.523179	0.852154	-0.709179
H	3.963442	0.600974	-1.483924
H	4.056179	1.435868	0.065397
H	1.951186	2.580729	-0.479534
H	0.234382	2.981469	-0.454570
H	-2.312019	-0.245729	2.206348
H	-3.199786	-0.911510	-2.594434
H	-5.058081	-0.368654	-1.078167
H	0.015519	2.090445	-2.808189
H	1.740334	1.719910	-2.817490
H	1.200759	3.395423	-2.707395
H	-4.698311	0.939997	2.213555
H	-5.137615	-0.757545	2.310264
H	-5.869165	0.267842	1.081644

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	1.915390
P2	N7	1.636562
P2	O4	1.604051
P2	O3	1.642098
O3	C13	1.359200
O4	C14	1.430684
O5	N8	1.207497
O6	N8	1.205786
N7	H25	1.008958
N7	C9	1.462225
N8	C15	1.452454
C9	C11	1.522812
C9	H22	1.091918
C9	C10	1.527344
C10	H23	1.093131
C10	H24	1.095906
C10	C12	1.520333
C11	H28	1.092421
C11	H27	1.088395
C11	H26	1.090371
C12	H29	1.089891
C12	H31	1.089742
C12	H30	1.091680
C13	C16	1.384193
C13	C15	1.394864
C14	H32	1.093343
C14	C20	1.509434
C14	H33	1.091967
C15	C18	1.384122
C16	H34	1.082570
C16	C17	1.390985
C17	C21	1.498508
C17	C19	1.390680
C18	H35	1.080780
C18	C19	1.382531
C19	H36	1.082090
C20	H38	1.089603
C20	H39	1.089990
C20	H37	1.089172
C21	H42	1.088630
C21	H40	1.090140
C21	H41	1.091105

Total SCF energy

	Value	Units
Total Energy	-1658.10669215	Eh
Nuclear Repulsion	2228.10929602	Eh
Electronic Energy	-3886.21598816	Eh
One Electron Energy	-6706.17584296	Eh
Two Electron Energy	2819.95985480	Eh
Potential Energy	-3310.89215154	Eh
Kinetic Energy	1652.78545939	Eh
Virial Ratio	2.00321955
Dispersion correction	-0.024157529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.81533	-14.14036	-0.32504
y	3.26351	-3.14504	0.11847
z	-2.55916	2.71148	0.15232
μ [Debye]			0.96081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10669215	Eh
Final Single Point Energy	-1658.13084967
Nuclear Repulsion	2228.10929602	Eh
Dispersion correction	-0.024157529	Eh

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