Bifenazate_CONF4_gas

Title:	Bifenazate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344975
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF4_gas
O	2.265269	-1.504423	0.228636
O	2.479326	2.631856	-0.181243
O	1.733736	-3.078736	-1.303457
N	2.004712	0.418202	-1.546733
N	1.938895	-0.902035	-1.883291
C	-1.341025	1.021126	-0.047282
C	0.965819	0.973346	-0.802236
C	-0.304309	0.425446	-0.769276
C	-2.680947	0.404419	-0.020679
C	1.211385	2.164049	-0.097125
C	-1.078796	2.193240	0.644947
C	0.189859	2.761056	0.618465
C	2.161678	-2.429446	1.322285
C	-3.831206	1.189740	-0.092993
C	-2.832153	-0.978241	0.080951
C	3.003219	-1.849256	2.440619
C	0.707693	-2.601964	1.723291
C	-5.090699	0.612962	-0.060399
C	-4.091021	-1.556680	0.109353
C	-5.226570	-0.763574	0.040212
C	1.955012	-1.937790	-0.987915
C	2.806520	3.808666	0.509152
H	-0.508407	-0.472464	-1.338171
H	-1.853211	2.660247	1.238712
H	0.365908	3.669151	1.178929
H	2.574044	-3.393377	1.013828
H	2.927894	0.724846	-1.285030
H	-3.737113	2.262934	-0.201394
H	-1.954163	-1.607182	0.161154
H	2.992275	-2.520382	3.299148
H	4.040287	-1.719089	2.132052
H	2.616665	-0.882409	2.765305
H	0.124305	-3.055016	0.922811
H	0.258732	-1.642767	1.985253
H	0.635925	-3.257711	2.591601
H	1.679277	-1.125603	-2.829815
H	-5.969461	1.241252	-0.125234
H	-4.184377	-2.631522	0.194100
H	-6.209538	-1.215057	0.063199
H	2.217891	4.664451	0.164610
H	3.856890	4.007144	0.308074
H	2.671877	3.703697	1.590204

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	C21	1.328180
O1	C13	1.436129
O2	C10	1.354103
O2	C22	1.403062
O3	C21	1.204279
N4	C7	1.393470
N4	H27	1.007365
N4	N5	1.364049
N5	C21	1.369214
N5	H36	1.006624
C6	C9	1.475272
C6	C11	1.386289
C6	C8	1.396743
C7	C10	1.405439
C7	C8	1.383657
C8	H23	1.082377
C9	C14	1.394652
C9	C15	1.394611
C10	C12	1.382752
C11	C12	1.390180
C11	H24	1.081837
C12	H25	1.081550
C13	C17	1.518104
C13	H26	1.092865
C13	C16	1.515085
C14	H28	1.082751
C14	C18	1.385662
C15	H29	1.082989
C15	C19	1.385694
C16	H32	1.090705
C16	H31	1.089801
C16	H30	1.089772
C17	H34	1.090985
C17	H35	1.090466
C17	H33	1.089204
C18	H37	1.082208
C18	C20	1.386880
C19	C20	1.386820
C19	H38	1.082212
C20	H39	1.081939
C22	H41	1.087705
C22	H40	1.094331
C22	H42	1.094450

Total SCF energy

	Value	Units
Total Energy	-995.11625148	Eh
Nuclear Repulsion	1808.92247868	Eh
Electronic Energy	-2804.03873016	Eh
One Electron Energy	-4946.79169796	Eh
Two Electron Energy	2142.75296780	Eh
Potential Energy	-1985.96106339	Eh
Kinetic Energy	990.84481192	Eh
Virial Ratio	2.00431091
Dispersion correction	-0.020010816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53114	-2.01902	0.51212
y	-0.75273	1.85147	1.09874
z	12.86252	-12.04378	0.81874
μ [Debye]			3.71817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11625148	Eh
Final Single Point Energy	-995.13626229
Nuclear Repulsion	1808.92247868	Eh
Dispersion correction	-0.020010816	Eh

Report data

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