butamifos_CONF37_gas

Title:	butamifos_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378654
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_CONF37_gas
S	0.982613	1.541985	1.791862
P	0.896626	0.275098	0.353075
O	-0.211456	-0.923151	0.506759
O	0.456474	0.894621	-1.068310
O	-0.220374	-2.017421	-1.946202
O	-1.506498	-0.949131	-3.281116
N	2.214621	-0.674512	0.131625
N	-1.176928	-1.321268	-2.181186
C	3.589093	-0.224793	0.325247
C	4.413807	-1.346302	0.950410
C	4.199371	0.282119	-0.975669
C	3.887183	-1.804476	2.301222
C	-1.515806	-0.716229	0.211090
C	0.156664	2.277391	-1.289259
C	-2.022685	-0.909400	-1.072124
C	-2.368065	-0.279635	1.216376
C	-3.716847	-0.060986	0.975985
C	-3.368467	-0.684005	-1.327614
C	-4.206787	-0.274771	-0.312221
C	-1.297456	2.595816	-1.030346
C	-4.629472	0.412932	2.066063
H	3.543926	0.600762	1.040501
H	5.442749	-0.990630	1.054007
H	4.459662	-2.192690	0.255617
H	2.096001	-1.441794	-0.518867
H	3.615636	1.104720	-1.388986
H	4.239607	-0.508719	-1.727563
H	5.217266	0.639472	-0.816500
H	2.880588	-2.212420	2.218627
H	4.527855	-2.575382	2.729415
H	3.845441	-0.975239	3.009129
H	0.415268	2.461904	-2.331915
H	0.799561	2.899648	-0.663110
H	-1.948355	-0.111150	2.200064
H	-3.753573	-0.828607	-2.326779
H	-5.256285	-0.114302	-0.523523
H	-1.554684	2.444494	0.017864
H	-1.958458	1.987424	-1.647130
H	-1.485056	3.643191	-1.270135
H	-5.002353	1.415715	1.851939
H	-4.125280	0.446741	3.029840
H	-5.497182	-0.239886	2.164636

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	1.918985
P2	O4	1.611793
P2	N7	1.639485
P2	O3	1.639288
O3	C13	1.353354
O4	C14	1.432047
O5	N8	1.206168
O6	N8	1.207041
N7	C9	1.459078
N7	H25	1.012883
N8	C15	1.454290
C9	H22	1.093238
C9	C11	1.523739
C9	C10	1.526029
C10	H23	1.093598
C10	H24	1.095998
C10	C12	1.520510
C11	H28	1.090480
C11	H26	1.090069
C11	H27	1.091965
C12	H30	1.090003
C12	H31	1.091104
C12	H29	1.089254
C13	C15	1.393155
C13	C16	1.388366
C14	H32	1.089978
C14	H33	1.092054
C14	C20	1.510925
C15	C18	1.388239
C16	C17	1.387375
C16	H34	1.082675
C17	C21	1.498584
C17	C19	1.394711
C18	H35	1.080531
C18	C19	1.378868
C19	H36	1.082518
C20	H37	1.089866
C20	H39	1.090728
C20	H38	1.089719
C21	H42	1.090325
C21	H41	1.088218
C21	H40	1.091083

Total SCF energy

	Value	Units
Total Energy	-1658.10328584	Eh
Nuclear Repulsion	2222.68464059	Eh
Electronic Energy	-3880.78792643	Eh
One Electron Energy	-6695.19910023	Eh
Two Electron Energy	2814.41117380	Eh
Potential Energy	-3310.88849902	Eh
Kinetic Energy	1652.78521318	Eh
Virial Ratio	2.00321764
Dispersion correction	-0.024120683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25167	-11.06650	-0.81483
y	5.97362	-5.52955	0.44407
z	6.74990	-6.51129	0.23862
μ [Debye]			2.43548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10328584	Eh
Final Single Point Energy	-1658.12740652
Nuclear Repulsion	2222.68464059	Eh
Dispersion correction	-0.024120683	Eh

Report data

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