butamifos_CONF55_gas

Title:	butamifos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378652
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_CONF55_gas
S	0.664466	2.041611	1.828984
P	0.829107	1.284490	0.068068
O	-0.581186	0.946037	-0.716245
O	1.454846	2.255615	-1.035248
O	-1.638429	-1.773793	-3.362788
O	0.146767	-0.893649	-2.587881
N	1.622917	-0.143446	-0.016512
N	-0.997377	-1.269610	-2.475450
C	2.636130	-0.608657	0.922788
C	2.370687	-2.065840	1.293457
C	4.038349	-0.398426	0.367014
C	1.005461	-2.294310	1.925349
C	-1.401257	-0.059928	-0.330670
C	1.311033	3.678859	-0.986097
C	-1.650450	-1.137610	-1.182464
C	-2.078192	0.005551	0.878444
C	-2.966143	-0.989145	1.266606
C	-2.560023	-2.120819	-0.820107
C	-3.193339	-2.058767	0.404292
C	-0.088864	4.144722	-1.318162
C	-3.688134	-0.883289	2.575229
H	2.520826	-0.004477	1.825654
H	3.155815	-2.382950	1.985199
H	2.485657	-2.695736	0.404189
H	1.591574	-0.619110	-0.909890
H	4.794527	-0.720894	1.083566
H	4.213452	0.653405	0.142172
H	4.189401	-0.967791	-0.552523
H	0.196836	-2.095020	1.222909
H	0.900878	-3.323897	2.267502
H	0.856561	-1.639579	2.785123
H	2.026883	4.055273	-1.716127
H	1.611312	4.038987	0.000828
H	-1.896233	0.856239	1.522328
H	-2.758199	-2.941761	-1.494263
H	-3.882016	-2.844287	0.686369
H	-0.425647	3.750909	-2.276154
H	-0.100933	5.233620	-1.376387
H	-0.802817	3.849470	-0.549734
H	-4.558485	-0.231183	2.481172
H	-3.049352	-0.461811	3.350221
H	-4.042548	-1.853712	2.918949

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	1.923841
P2	N7	1.635937
P2	O4	1.597479
P2	O3	1.648825
O3	C13	1.353939
O4	C14	1.431336
O5	N8	1.205204
O6	N8	1.209567
N7	C9	1.457843
N7	H25	1.012602
N8	C15	1.454559
C9	C11	1.522925
C9	C10	1.526839
C9	H22	1.092472
C10	C12	1.521620
C10	H23	1.093385
C10	H24	1.095803
C11	H27	1.089754
C11	H26	1.090522
C11	H28	1.092035
C12	H29	1.089501
C12	H31	1.090897
C12	H30	1.089980
C13	C16	1.387258
C13	C15	1.396083
C14	H33	1.092648
C14	H32	1.089529
C14	C20	1.512285
C15	C18	1.387561
C16	H34	1.082297
C16	C17	1.388721
C17	C21	1.498323
C17	C19	1.392586
C18	C19	1.379889
C18	H35	1.080604
C19	H36	1.082074
C20	H37	1.089156
C20	H38	1.090520
C20	H39	1.089672
C21	H40	1.091604
C21	H41	1.089173
C21	H42	1.088795

Total SCF energy

	Value	Units
Total Energy	-1658.10611710	Eh
Nuclear Repulsion	2223.49209465	Eh
Electronic Energy	-3881.59821175	Eh
One Electron Energy	-6696.71904524	Eh
Two Electron Energy	2815.12083350	Eh
Potential Energy	-3310.88625360	Eh
Kinetic Energy	1652.78013650	Eh
Virial Ratio	2.00322244
Dispersion correction	-0.023619781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09226	-7.50872	-0.41646
y	-3.57949	3.20305	-0.37644
z	14.03766	-13.16275	0.87491
μ [Debye]			2.64226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1061171	Eh
Final Single Point Energy	-1658.12973688
Nuclear Repulsion	2223.49209465	Eh
Dispersion correction	-0.023619781	Eh

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