butamifos_CONF333_octanol

Title:	butamifos_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378630
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_CONF333_octanol
S	-0.138978	1.744975	2.123713
P	0.830715	0.850797	0.725510
O	-0.132398	0.208853	-0.455824
O	1.750135	1.736875	-0.229383
O	-2.433484	-0.127453	-3.514788
O	-1.655475	1.453857	-2.308924
N	1.825142	-0.337936	1.225226
N	-2.081933	0.332796	-2.452638
C	2.616567	-1.230997	0.376186
C	4.083765	-1.191809	0.794592
C	2.052665	-2.643650	0.413635
C	4.723760	0.183068	0.695814
C	-1.260834	-0.508893	-0.268535
C	1.236544	2.863596	-0.966591
C	-2.224529	-0.506292	-1.281312
C	-1.475999	-1.313950	0.840612
C	-2.622138	-2.095712	0.957958
C	-3.353438	-1.305610	-1.194003
C	-3.558081	-2.084517	-0.072369
C	2.314424	3.912726	-1.043381
C	-2.827021	-2.931346	2.182289
H	2.544778	-0.857862	-0.648683
H	4.630210	-1.896565	0.162294
H	4.171553	-1.571705	1.818273
H	1.839964	-0.525739	2.218540
H	2.064400	-3.046464	1.428831
H	2.643016	-3.310694	-0.216234
H	1.024486	-2.669397	0.051252
H	4.667621	0.578487	-0.320159
H	4.246816	0.903161	1.361230
H	5.778456	0.137135	0.970108
H	0.346294	3.263144	-0.474917
H	0.952076	2.522298	-1.962414
H	-0.734959	-1.358863	1.627946
H	-4.085041	-1.302031	-1.990624
H	-4.450933	-2.691570	-0.001490
H	3.208685	3.534989	-1.539648
H	2.590359	4.274110	-0.052767
H	1.947447	4.761987	-1.620034
H	-3.680100	-3.598993	2.074376
H	-3.004426	-2.301746	3.056148
H	-1.946771	-3.537773	2.398967

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	1.922194
P2	O3	1.653853
P2	O4	1.594455
P2	N7	1.628400
O3	C13	1.350409
O4	C14	1.441094
O5	N8	1.209785
O6	N8	1.208014
N7	H25	1.011020
N7	C9	1.464507
N8	C15	1.447897
C9	C10	1.526194
C9	H22	1.093042
C9	C11	1.521505
C10	H24	1.095423
C10	H23	1.093199
C10	C12	1.519749
C11	H28	1.090475
C11	H27	1.090961
C11	H26	1.092254
C12	H31	1.090748
C12	H29	1.091654
C12	H30	1.090316
C13	C15	1.398010
C13	C16	1.387307
C14	C20	1.506119
C14	H32	1.092670
C14	H33	1.090445
C15	C18	1.385990
C16	H34	1.082152
C16	C17	1.392321
C17	C19	1.392009
C17	C21	1.496412
C18	H35	1.081601
C18	C19	1.380811
C19	H36	1.081999
C20	H37	1.090261
C20	H39	1.090158
C20	H38	1.089979
C21	H42	1.090662
C21	H41	1.091558
C21	H40	1.088642

Solvation input


CPCM Dielectric	-0.02721773Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.12545490	Eh
Nuclear Repulsion	2180.99539571	Eh
Electronic Energy	-3839.12085060	Eh
One Electron Energy	-6611.97329518	Eh
Two Electron Energy	2772.85244458	Eh
Potential Energy	-3310.84928720	Eh
Kinetic Energy	1652.72383230	Eh
Virial Ratio	2.00326832
Dispersion correction	-0.022772241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.47245	-21.62494	0.84751
y	-10.02337	7.59846	-2.42491
z	7.30342	-6.19621	1.10721
μ [Debye]			7.10993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1254549	Eh
Final Single Point Energy	-1658.14822714
CPCM Dielectric	-0.02721773	Eh
Nuclear Repulsion	2180.99539571	Eh
Dispersion correction	-0.022772241	Eh

Report data

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