prosulfuron_CONF519_gas

Title:	prosulfuron_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427120
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF519_gas
S	1.036116	2.332151	-1.144816
F	2.022598	-4.361374	-0.876788
F	1.475662	-3.014593	-2.465692
F	0.330455	-3.049466	-0.643464
O	0.990309	3.770687	-1.092191
O	0.954040	1.636277	-2.410801
O	0.088224	2.853716	1.659701
O	-5.356353	-1.162727	2.044343
N	-0.250439	1.693500	-0.273360
N	-1.695770	1.478737	1.539940
N	-2.305497	0.012523	-0.160036
N	-3.534962	0.177869	1.838735
N	-4.192632	-1.344442	0.158657
C	2.830327	0.423457	-0.179966
C	2.019574	-0.662975	-0.845447
C	2.457589	1.776370	-0.230358
C	2.485851	-2.080677	-0.539567
C	3.990036	0.128156	0.528542
C	3.190872	2.765805	0.406119
C	1.577846	-3.127015	-1.136643
C	4.739574	1.112439	1.156992
C	4.340811	2.434040	1.102618
C	-0.552428	2.077446	1.003182
C	-2.531887	0.524241	1.039453
C	-3.168042	-0.929866	-0.554370
C	-4.328283	-0.752101	1.342977
C	-2.926095	-1.545379	-1.888471
C	-5.587972	-0.578411	3.317796
H	0.977954	-0.564130	-0.533106
H	2.026764	-0.500100	-1.923084
H	3.490548	-2.255098	-0.931633
H	2.525116	-2.256126	0.538228
H	4.331808	-0.894838	0.600720
H	2.859900	3.792938	0.361832
H	5.637313	0.835311	1.693735
H	4.912806	3.205530	1.598811
H	-0.859374	1.009507	-0.736969
H	-1.921212	1.798240	2.470624
H	-1.979254	-2.086944	-1.878613
H	-3.726029	-2.232265	-2.147571
H	-2.842480	-0.773886	-2.653760
H	-5.754609	0.496171	3.243209
H	-4.756474	-0.756491	3.999675
H	-6.483015	-1.059746	3.701434

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	C16	1.779245
S1	N9	1.680040
S1	O6	1.446961
S1	O5	1.440227
F2	C20	1.337524
F3	C20	1.337704
F4	C20	1.343586
O7	C23	1.201685
O8	C28	1.420125
O8	C26	1.310517
N9	C23	1.366811
N9	H37	1.026441
N10	C23	1.397781
N10	C24	1.364053
N10	H38	1.009494
N11	C25	1.337004
N11	C24	1.323587
N12	C24	1.328527
N12	C26	1.319082
N13	C26	1.331121
N13	C25	1.315320
C14	C15	1.510139
C14	C16	1.404225
C14	C18	1.390723
C15	C17	1.523436
C15	H29	1.091925
C15	H30	1.089900
C16	C19	1.386286
C17	C20	1.508574
C17	H32	1.092688
C17	H31	1.092499
C18	C21	1.387649
C18	H33	1.080988
C19	C22	1.384752
C19	H34	1.080049
C21	C22	1.381520
C21	H35	1.082048
C22	H36	1.081010
C25	C27	1.489033
C27	H39	1.090824
C27	H41	1.089890
C27	H40	1.085744
C28	H43	1.089982
C28	H42	1.089981
C28	H44	1.086261

Total SCF energy

	Value	Units
Total Energy	-1853.85767956	Eh
Nuclear Repulsion	3014.31665298	Eh
Electronic Energy	-4868.17433254	Eh
One Electron Energy	-8539.95940568	Eh
Two Electron Energy	3671.78507313	Eh
Potential Energy	-3701.28663978	Eh
Kinetic Energy	1847.42896022	Eh
Virial Ratio	2.00347982
Dispersion correction	-0.023355415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74489	4.73280	-0.01209
y	6.57685	-7.45968	-0.88283
z	10.80781	-9.09019	1.71762
μ [Debye]			4.90886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85767956	Eh
Final Single Point Energy	-1853.88103497
Nuclear Repulsion	3014.31665298	Eh
Dispersion correction	-0.023355415	Eh

Report data

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