butamifos_CONF165_gas

Title:	butamifos_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378666
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_CONF165_gas
S	0.411918	1.570160	1.952959
P	0.746652	1.160735	0.109666
O	-0.596641	0.915252	-0.809463
O	1.420741	2.314013	-0.768826
O	-0.206521	-2.966090	-1.704630
O	-0.082973	-1.038647	-2.628241
N	1.632101	-0.197580	-0.179809
N	-0.522985	-1.804736	-1.805522
C	2.615286	-0.738184	0.761924
C	2.797934	-2.222677	0.454155
C	3.916762	0.052421	0.731479
C	3.706440	-2.941947	1.440212
C	-1.536605	0.012863	-0.432035
C	1.176806	3.705785	-0.545672
C	-1.526452	-1.310126	-0.880039
C	-2.535198	0.413970	0.439776
C	-3.532420	-0.458940	0.857794
C	-2.502081	-2.197624	-0.453265
C	-3.501267	-1.771864	0.400019
C	-0.188452	4.151803	-1.019274
C	-4.603592	0.020211	1.789400
H	2.171777	-0.646306	1.756154
H	3.195123	-2.340411	-0.560355
H	1.812903	-2.693902	0.451519
H	1.856139	-0.364396	-1.154125
H	4.629908	-0.321078	1.465840
H	3.735539	1.102562	0.960180
H	4.388457	-0.003663	-0.252085
H	4.738922	-2.598259	1.378283
H	3.369925	-2.797848	2.468421
H	3.711384	-4.013939	1.245396
H	1.962612	4.217718	-1.100312
H	1.310065	3.930316	0.515476
H	-2.516781	1.433974	0.801210
H	-2.480234	-3.221522	-0.797922
H	-4.264745	-2.471723	0.713511
H	-0.985196	3.732350	-0.406143
H	-0.364027	3.867578	-2.055971
H	-0.256532	5.237770	-0.948853
H	-5.277397	-0.784576	2.077674
H	-5.202677	0.805170	1.325784
H	-4.171709	0.437778	2.699324

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	1.917656
P2	N7	1.647069
P2	O4	1.598810
P2	O3	1.646055
O3	C13	1.356573
O4	C14	1.430500
O5	N8	1.207920
O6	N8	1.207216
N7	C9	1.464843
N7	H25	1.013564
N8	C15	1.451931
C9	C10	1.527024
C9	H22	1.092536
C9	C11	1.523096
C10	H23	1.095833
C10	H24	1.091946
C10	C12	1.521526
C11	H26	1.089663
C11	H27	1.089928
C11	H28	1.092264
C12	H31	1.089562
C12	H29	1.089943
C12	H30	1.091431
C13	C16	1.384965
C13	C15	1.396822
C14	H32	1.089583
C14	H33	1.092798
C14	C20	1.512336
C15	C18	1.386233
C16	H34	1.082304
C16	C17	1.389663
C17	C19	1.390790
C17	C21	1.498294
C18	C19	1.381209
C18	H35	1.080571
C19	H36	1.082118
C20	H38	1.089197
C20	H39	1.090375
C20	H37	1.089345
C21	H42	1.090343
C21	H41	1.090873
C21	H40	1.088484

Total SCF energy

	Value	Units
Total Energy	-1658.10382226	Eh
Nuclear Repulsion	2207.77336418	Eh
Electronic Energy	-3865.87718644	Eh
One Electron Energy	-6665.45484130	Eh
Two Electron Energy	2799.57765486	Eh
Potential Energy	-3310.88255212	Eh
Kinetic Energy	1652.77872986	Eh
Virial Ratio	2.00322190
Dispersion correction	-0.022754322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81106	-10.49761	-0.68655
y	0.74169	-0.33749	0.40420
z	9.85349	-9.40630	0.44719
μ [Debye]			2.32223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10382226	Eh
Final Single Point Energy	-1658.12657658
Nuclear Repulsion	2207.77336418	Eh
Dispersion correction	-0.022754322	Eh

Report data

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