Fenoxycarb_CONF192_gas

Title:	Fenoxycarb_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF192_gas
O	-1.593882	-0.014950	-0.923844
O	3.419994	-1.013705	1.102014
O	-4.779341	3.056025	0.191538
O	-5.516009	1.013326	0.812712
N	-4.124577	1.289876	-0.962748
C	-2.742074	-0.699744	-0.477986
C	-3.929170	-0.112222	-1.216041
C	-0.392721	-0.315885	-0.389401
C	2.174421	-0.791738	0.578868
C	0.685655	0.450022	-0.834233
C	-0.173180	-1.317330	0.548212
C	1.957157	0.218937	-0.352265
C	1.112784	-1.555332	1.022404
C	4.436208	-1.365687	0.266300
C	-4.861193	1.723477	0.088829
C	4.233524	-1.970908	-0.968454
C	5.726708	-1.120371	0.721194
C	-5.504774	3.675203	1.251753
C	5.330795	-2.321854	-1.742058
C	6.810643	-1.482146	-0.060501
C	6.621275	-2.081150	-1.298191
C	-4.767285	3.612587	2.572694
H	-2.671725	-1.773617	-0.694321
H	-2.877610	-0.582071	0.603639
H	-3.801923	-0.258267	-2.290441
H	-4.828343	-0.652959	-0.923733
H	0.511678	1.233866	-1.559668
H	-0.983130	-1.929443	0.920031
H	2.784673	0.824187	-0.699870
H	1.283965	-2.338781	1.748953
H	-3.510891	1.944961	-1.416022
H	3.233155	-2.173101	-1.327567
H	5.868988	-0.649028	1.684837
H	-6.497638	3.231359	1.342977
H	-5.628233	4.709956	0.932186
H	5.167698	-2.793248	-2.702457
H	7.812257	-1.286916	0.299477
H	7.470304	-2.357602	-1.908331
H	-3.775761	4.059435	2.496651
H	-5.325342	4.167958	3.327609
H	-4.663858	2.587813	2.925219

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.348695
O1	C6	1.409282
O2	C9	1.369088
O2	C14	1.361984
O3	C15	1.339005
O3	C18	1.426075
O4	C15	1.207106
N5	C15	1.355148
N5	C7	1.438131
N5	H31	1.005586
C6	H23	1.097704
C6	H24	1.096417
C6	C7	1.516280
C7	H25	1.091722
C7	H26	1.089198
C8	C11	1.389319
C8	C10	1.395487
C9	C12	1.391286
C9	C13	1.380896
C10	C12	1.379279
C10	H27	1.082098
C11	C13	1.391117
C11	H28	1.081180
C12	H29	1.082562
C13	H30	1.082113
C14	C16	1.389961
C14	C17	1.390143
C16	C19	1.387671
C16	H32	1.081935
C17	H33	1.082135
C17	C20	1.384501
C18	H34	1.091374
C18	H35	1.089990
C18	C22	1.514165
C19	C21	1.385747
C19	H36	1.082210
C20	C21	1.387999
C20	H37	1.082095
C21	H38	1.081456
C22	H41	1.088638
C22	H40	1.090762
C22	H39	1.090218

Total SCF energy

	Value	Units
Total Energy	-1015.00582068	Eh
Nuclear Repulsion	1648.19072731	Eh
Electronic Energy	-2663.19654798	Eh
One Electron Energy	-4653.75228399	Eh
Two Electron Energy	1990.55573601	Eh
Potential Energy	-2025.69697166	Eh
Kinetic Energy	1010.69115098	Eh
Virial Ratio	2.00426903
Dispersion correction	-0.016001387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.75796	9.80547	0.04751
y	5.21932	-4.97556	0.24376
z	2.31914	-2.89197	-0.57284
μ [Debye]			1.58698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00582068	Eh
Final Single Point Energy	-1015.02182206
Nuclear Repulsion	1648.19072731	Eh
Dispersion correction	-0.016001387	Eh

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