butamifos_CONF289_gas

Title:	butamifos_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378658
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_CONF289_gas
S	0.290598	2.347030	1.555590
P	0.668450	1.304265	-0.014962
O	-0.647038	0.763580	-0.849617
O	1.368075	2.091620	-1.216351
O	0.325640	-1.372605	-2.213157
O	-1.299449	-2.555268	-2.931809
N	1.535700	-0.059263	0.236728
N	-0.801504	-1.803506	-2.131736
C	2.497212	-0.245828	1.319184
C	2.494646	-1.708965	1.763265
C	3.879135	0.268427	0.935233
C	2.913619	-2.717346	0.700640
C	-1.492773	-0.175992	-0.364130
C	0.957108	3.415695	-1.585220
C	-1.617425	-1.418750	-0.990701
C	-2.325301	0.117448	0.706156
C	-3.254124	-0.801384	1.177322
C	-2.560222	-2.334384	-0.544459
C	-3.356533	-2.035808	0.541634
C	1.969061	4.431233	-1.109599
C	-4.150809	-0.444138	2.323323
H	2.131564	0.348585	2.158801
H	1.492025	-1.954043	2.121502
H	3.160129	-1.796527	2.626033
H	1.660398	-0.649928	-0.575013
H	3.842379	1.337715	0.726365
H	4.266070	-0.227417	0.044062
H	4.593489	0.109778	1.744306
H	3.917639	-2.525627	0.321403
H	2.914153	-3.726235	1.112597
H	2.231621	-2.729996	-0.151550
H	-0.030229	3.645447	-1.176119
H	0.872621	3.416090	-2.672450
H	-2.237704	1.091272	1.170309
H	-2.659135	-3.286726	-1.045078
H	-4.073750	-2.767121	0.890681
H	1.683839	5.426097	-1.452451
H	2.962476	4.212774	-1.500720
H	2.015998	4.448442	-0.021409
H	-4.558246	-1.330567	2.806874
H	-4.994004	0.156359	1.977146
H	-3.623418	0.140430	3.075857

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	1.922697
P2	O3	1.649090
P2	N7	1.635445
P2	O4	1.597729
O3	C13	1.354164
O4	C14	1.434619
O5	N8	1.209446
O6	N8	1.205492
N7	H25	1.011612
N7	C9	1.459802
N8	C15	1.454553
C9	C10	1.529047
C9	C11	1.523676
C9	H22	1.091779
C10	H23	1.092541
C10	H24	1.093116
C10	C12	1.523661
C11	H28	1.090903
C11	H26	1.090116
C11	H27	1.090764
C12	H30	1.089755
C12	H29	1.090244
C12	H31	1.091563
C13	C16	1.387344
C13	C15	1.397346
C14	C20	1.510491
C14	H32	1.093153
C14	H33	1.090508
C15	C18	1.387942
C16	H34	1.082333
C16	C17	1.388871
C17	C21	1.498328
C17	C19	1.392261
C18	C19	1.379441
C18	H35	1.080444
C19	H36	1.082152
C20	H39	1.089338
C20	H38	1.089758
C20	H37	1.090254
C21	H41	1.091519
C21	H42	1.089114
C21	H40	1.088845

Total SCF energy

	Value	Units
Total Energy	-1658.10459367	Eh
Nuclear Repulsion	2193.12868886	Eh
Electronic Energy	-3851.23328254	Eh
One Electron Energy	-6636.03606731	Eh
Two Electron Energy	2784.80278477	Eh
Potential Energy	-3310.87833922	Eh
Kinetic Energy	1652.77374554	Eh
Virial Ratio	2.00322539
Dispersion correction	-0.021950729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80998	-14.27815	-0.46817
y	0.06272	-0.24646	-0.18374
z	12.50994	-11.67219	0.83775
μ [Debye]			2.48364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10459367	Eh
Final Single Point Energy	-1658.1265444
Nuclear Repulsion	2193.12868886	Eh
Dispersion correction	-0.021950729	Eh

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