butamifos_CONF59_gas

Title:	butamifos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378650
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_CONF59_gas
S	0.563802	1.535885	1.975379
P	0.863489	1.168589	0.116417
O	-0.487962	0.862000	-0.773803
O	1.442286	2.374255	-0.759550
O	-0.004110	-2.979088	-1.773003
O	0.032455	-1.027162	-2.649540
N	1.803192	-0.136511	-0.221504
N	-0.362172	-1.827521	-1.836006
C	2.874009	-0.640487	0.639011
C	2.711717	-2.144431	0.845865
C	4.237339	-0.273679	0.068815
C	1.455398	-2.515769	1.618463
C	-1.381881	-0.079104	-0.381930
C	1.135921	3.745543	-0.489412
C	-1.350726	-1.387964	-0.868420
C	-2.353663	0.264771	0.543915
C	-3.301324	-0.651601	0.981728
C	-2.277683	-2.318861	-0.424396
C	-3.249455	-1.950269	0.484527
C	-0.276838	4.126034	-0.872422
C	-4.349936	-0.232128	1.966562
H	2.756009	-0.147793	1.607208
H	3.592524	-2.512099	1.379971
H	2.716046	-2.646334	-0.127473
H	1.924880	-0.345551	-1.205486
H	5.036663	-0.606065	0.731364
H	4.330631	0.804922	-0.058121
H	4.401581	-0.743676	-0.903855
H	1.383982	-3.595084	1.749803
H	1.449565	-2.055526	2.607253
H	0.553814	-2.188662	1.103411
H	1.858747	4.312202	-1.075673
H	1.318019	3.954691	0.567535
H	-2.351006	1.273903	0.934602
H	-2.236325	-3.332651	-0.795920
H	-3.973161	-2.684411	0.813597
H	-1.012486	3.648769	-0.225945
H	-0.497617	3.857910	-1.904768
H	-0.399277	5.204532	-0.768183
H	-4.868788	-1.089327	2.392170
H	-5.098271	0.403285	1.489906
H	-3.914667	0.338773	2.786512

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	1.918452
P2	N7	1.643325
P2	O4	1.598735
P2	O3	1.647091
O3	C13	1.355851
O4	C14	1.430827
O5	N8	1.207594
O6	N8	1.207536
N7	C9	1.463259
N7	H25	1.013275
N8	C15	1.451438
C9	C11	1.522610
C9	C10	1.526753
C9	H22	1.092738
C10	C12	1.520900
C10	H23	1.093741
C10	H24	1.095131
C11	H27	1.090044
C11	H26	1.090124
C11	H28	1.092685
C12	H31	1.088637
C12	H30	1.090671
C12	H29	1.089620
C13	C16	1.385568
C13	C15	1.396695
C14	H32	1.089625
C14	H33	1.092721
C14	C20	1.512401
C15	C18	1.386714
C16	H34	1.082123
C16	C17	1.389057
C17	C21	1.498480
C17	C19	1.391559
C18	C19	1.380703
C18	H35	1.080514
C19	H36	1.082128
C20	H37	1.089446
C20	H39	1.090420
C20	H38	1.089207
C21	H41	1.091309
C21	H42	1.089819
C21	H40	1.088641

Total SCF energy

	Value	Units
Total Energy	-1658.10437458	Eh
Nuclear Repulsion	2239.08916456	Eh
Electronic Energy	-3897.19353914	Eh
One Electron Energy	-6728.07300529	Eh
Two Electron Energy	2830.87946615	Eh
Potential Energy	-3310.88786809	Eh
Kinetic Energy	1652.78349351	Eh
Virial Ratio	2.00321935
Dispersion correction	-0.024496303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97138	-5.70452	-0.73313
y	0.69835	-0.31432	0.38403
z	9.95788	-9.47412	0.48376
μ [Debye]			2.43666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10437458	Eh
Final Single Point Energy	-1658.12887088
Nuclear Repulsion	2239.08916456	Eh
Dispersion correction	-0.024496303	Eh

Report data

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