butamifos_CONF298_water

Title:	butamifos_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378607
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_CONF298_water
S	-0.124782	2.251364	1.883559
P	0.566653	0.795268	0.831662
O	-0.309351	-0.598365	0.916546
O	0.503121	0.952696	-0.760577
O	0.096089	-2.149648	-1.296075
O	-0.903532	-1.190626	-2.921612
N	2.082789	0.342211	1.211062
N	-0.808882	-1.491644	-1.753538
C	2.868528	-0.694436	0.534153
C	4.249337	-0.133525	0.202724
C	2.919920	-1.960505	1.375286
C	5.118429	-1.093631	-0.594187
C	-1.586601	-0.648592	0.441540
C	1.089620	2.092242	-1.420225
C	-1.862339	-1.060375	-0.863562
C	-2.631599	-0.259711	1.257811
C	-3.949470	-0.291125	0.807938
C	-3.165274	-1.076927	-1.334644
C	-4.200518	-0.703824	-0.497840
C	1.706471	1.630722	-2.715526
C	-5.058956	0.117009	1.724280
H	2.368318	-0.922795	-0.409575
H	4.756446	0.146709	1.131720
H	4.112777	0.788074	-0.368741
H	2.429099	0.639628	2.113755
H	3.434499	-1.779697	2.321564
H	3.446536	-2.760159	0.855434
H	1.916134	-2.320760	1.599118
H	6.041451	-0.605796	-0.909008
H	5.399082	-1.975455	-0.017166
H	4.604720	-1.436021	-1.494945
H	1.842280	2.560782	-0.782612
H	0.299210	2.822642	-1.596436
H	-2.408316	0.072915	2.263459
H	-3.377010	-1.400599	-2.344533
H	-5.216532	-0.736350	-0.868160
H	2.529469	0.936039	-2.541543
H	2.102866	2.492578	-3.252251
H	0.971066	1.146444	-3.359070
H	-4.861390	1.092970	2.168754
H	-5.162926	-0.592972	2.546409
H	-6.012295	0.167049	1.201914

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	1.924782
P2	O4	1.601264
P2	O3	1.648272
P2	N7	1.627229
O3	C13	1.363643
O4	C14	1.441417
O5	N8	1.208807
O6	N8	1.209945
N7	H25	1.011554
N7	C9	1.466366
N8	C15	1.444930
C9	C10	1.526794
C9	C11	1.520880
C9	H22	1.092236
C10	H24	1.092962
C10	H23	1.094863
C10	C12	1.520589
C11	H26	1.092211
C11	H28	1.089711
C11	H27	1.089503
C12	H29	1.090443
C12	H30	1.090565
C12	H31	1.092013
C13	C15	1.396026
C13	C16	1.381864
C14	H32	1.092052
C14	C20	1.507087
C14	H33	1.090542
C15	C18	1.385580
C16	H34	1.082508
C16	C17	1.392895
C17	C21	1.495732
C17	C19	1.392265
C18	H35	1.081421
C18	C19	1.382453
C19	H36	1.081887
C20	H39	1.090640
C20	H38	1.089953
C20	H37	1.090954
C21	H41	1.091228
C21	H40	1.090454
C21	H42	1.088221

Solvation input


CPCM Dielectric	-0.02972108Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.11441376	Eh
Nuclear Repulsion	2211.24475742	Eh
Electronic Energy	-3869.35917118	Eh
One Electron Energy	-6673.32475729	Eh
Two Electron Energy	2803.96558611	Eh
Potential Energy	-3310.85403056	Eh
Kinetic Energy	1652.73961681	Eh
Virial Ratio	2.00325205
Dispersion correction	-0.023650116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26762	-18.45278	-0.18516
y	-1.37992	1.47081	0.09089
z	-2.42741	2.77849	0.35108
μ [Debye]			1.03499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11441376	Eh
Final Single Point Energy	-1658.13806387
CPCM Dielectric	-0.02972108	Eh
Nuclear Repulsion	2211.24475742	Eh
Dispersion correction	-0.023650116	Eh

Report data

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